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Molecule
Ginkgolide A
CAS: 15291-75-5 · C20H24O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15291-75-5
- Molecular Formula
- C20H24O9
- Molecular Mass
- 408.40 g/mol
Identifiers
CAS Registry Number
15291-75-5
SMILES
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@]21O
InChI Key
FPUXKXIZEIDQKW-IKIFPUOBSA-N
InChI
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18?,19-,20?/m1/s1
Names and Synonyms
- Ginkgolide A Synonym
- 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3′,2′:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)- Synonym
- 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3′,2′:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl- Synonym
- Ginkgolide A Synonym
- (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)-3-(1,1-Dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-9H-1,7a-(epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3′,2′:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione Synonym
- 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3′,2′:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, [1R-(1α,3β,3aS*,4β,6aα,7aα,7bα,8α,10aα,11aS*)]- Synonym
- [1R-(1α,3β,3aS*,4β,6aα,7aα,7bα,8α,10aα,11aS*)]-3-(1,1-Dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-9H-1,7a-(epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3′,2′:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione Synonym
- BN 52020 Synonym
- Bilobalide A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.40 g/mol | CAS Common Chemistry |
| 408.40300000000013 g/mol | RDKit | |
| 408.403 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54CC6OC(=O)C(C)C63O | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18?,19-,20?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPUXKXIZEIDQKW-IKIFPUOBSA-N | CAS Common Chemistry |
| Name | Ginkgolide A | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 128.59 Ų | RDKit |
| LogP | -0.3402999999999995 | RDKit |
| -0.3403 | RDKit | |
| Molar Refractivity | 90.62160000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 408.1420323479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 408.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H24O9.
