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Bilobalide
CAS: 33570-04-6 | C15H18O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33570-04-6
Molecular Formula:
C15H18O8
Molecular Mass:
326.30 g/mol
Names and Synonyms:
Bilobalide
4H,5aH,9H-Furo[2,3-b]furo[3′,2′:2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, (3aS,5aR,8R,8aS,9R,10aS)-
4H,5aH,9H-Furo[2,3-b]furo[3′,2′:2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9-(1,1-dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-, [5aR-(3aS*,5aα,8β,8aS*,9α,10aα)]-
4H,5aH,9H-Furo[2,3-b]furo[3′,2′:2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione, 9α-tert-butyl-10,10aβ-dihydro-8α,9-dihydroxy-, (-)-
(3aS,5aR,8R,8aS,9R,10aS)-9-(1,1-Dimethylethyl)-10,10a-dihydro-8,9-dihydroxy-4H,5aH,9H-furo[2,3-b]furo[3′,2′:2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione
Bilobalide
Bilobalid
(-)-Bilobalide
Identifiers:
SMILES:
CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213
InChI:
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/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 | 326.30 g/mol | CAS Common Chemistry |
| 326.30100000000004 g/mol | RDKit | |
| 326.10016753599996 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(O)(C(C)(C)C)C34C(OC(=O)C3O)OC(=O)C24C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOLPUWBMSBJXER-YDGSQGCISA-N | CAS Common Chemistry |
| Name | Bilobalide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.36 Ų | RDKit |
| LogP | -0.7438 | RDKit |
| Molar Refractivity | 70.36360000000003 | RDKit |
