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(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
Loading 3D structure...
Basic Information
CAS Registry Number:
183133-94-0
Molecular Formula:
C31H40O10
Molecular Mass:
572.65 g/mol
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
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)-
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)]-
(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
4α-Acetoxy-2α-benzoyloxy-5β,20-epoxy-1β,13α-dihydroxy-7β,10β-dimethoxy-9-oxo-11-taxene
10-Deacetyl-7,10-dimethylbaccatin III
7β,10β-Dimethoxy-10-deacetylbaccatin III
7,10-Dimethoxy-10-deacetylbaccatin III
10-Deacetylbaccatin III 7,10-dimethyl ether
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.65 g/mol | CAS Common Chemistry |
| 572.6510000000001 g/mol | RDKit | |
| 572.2621474799998 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 |
| LogP | 2.3900000000000006 | RDKit |
| Molar Refractivity | 144.7520999999999 | RDKit |
