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Molecule

(2Ar,4S,4As,6R,9S,11S,12S,12Ar,12Bs)-12B-(Acetyloxy)-12-(Benzoyloxy)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-Dodecahydro-9,11-Dihydroxy-4,6-Dimethoxy-4A,8,13,13-Tetramethyl-7,11-Methano-5H-Cyclodeca[3,4]Benz[1,2-B]Oxet-5-One

CAS: 183133-94-0 · C31H40O10

2D Structure

3D Structure

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Basic Information

CAS Registry Number
183133-94-0
Molecular Formula
C31H40O10
Molecular Mass
572.65 g/mol

Identifiers

CAS Registry Number

183133-94-0

SMILES

CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C

InChI Key

MGJMLMORVVDLIU-VHLOTGQHSA-N

InChI

InChI=1S/C31H40O10/c1-16-19(33)14-31(36)26(40-27(35)18-11-9-8-10-12-18)24-29(5,25(34)23(38-7)22(16)28(31,3)4)20(37-6)13-21-30(24,15-39-21)41-17(2)32/h8-12,19-21,23-24,26,33,36H,13-15H2,1-7H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

Names and Synonyms

  • (2Ar,4S,4As,6R,9S,11S,12S,12Ar,12Bs)-12B-(Acetyloxy)-12-(Benzoyloxy)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-Dodecahydro-9,11-Dihydroxy-4,6-Dimethoxy-4A,8,13,13-Tetramethyl-7,11-Methano-5H-Cyclodeca[3,4]Benz[1,2-B]Oxet-5-One Systematic Name
  • 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)- Synonym
  • 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-, [2aR-(2aα,4β,4aβ,6β,9α,11α,12α,12aα,12bα)]- Synonym
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one Synonym
  • 4α-Acetoxy-2α-benzoyloxy-5β,20-epoxy-1β,13α-dihydroxy-7β,10β-dimethoxy-9-oxo-11-taxene Synonym
  • 10-Deacetyl-7,10-dimethylbaccatin III Synonym
  • 7β,10β-Dimethoxy-10-deacetylbaccatin III Synonym
  • 7,10-Dimethoxy-10-deacetylbaccatin III Synonym
  • 10-Deacetylbaccatin III 7,10-dimethyl ether Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 572.65 g/mol CAS Common Chemistry
572.6510000000001 g/mol RDKit
572.651 g/mol RDKit
Canonical SMILES O=C(OC1C2C3(OC(=O)C)COC3CC(OC)C2(C(=O)C(OC)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 CAS Common Chemistry
InChI InChI=1S/C31H40O10/c1-16-19(33)14-31(36)26(40-27(35)18-11-9-8-10-12-18)24-29(5,25(34)23(38-7)22(16)28(31,3)4)20(37-6)13-21-30(24,15-39-21)41-17(2)32/h8-12,19-21,23-24,26,33,36H,13-15H2,1-7H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 CAS Common Chemistry
InChI Key InChIKey=MGJMLMORVVDLIU-VHLOTGQHSA-N CAS Common Chemistry
Name (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one CAS Common Chemistry
Heavy Atom Count 41 RDKit
Hydrogen Bond Acceptors 10 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 5 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 137.82000000000002 Ų RDKit
137.82 Ų RDKit
LogP 2.3900000000000006 RDKit
2.39 RDKit
Molar Refractivity 144.7520999999999 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6452 RDKit
0.65 chempirical lib
Exact Mass 572.2621474799998 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 572.65 g/mol. Edit any field — others recompute live.

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