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Molecule
Ginkgolide C
CAS: 15291-76-6 · C20H24O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15291-76-6
- Molecular Formula
- C20H24O11
- Molecular Mass
- 440.40 g/mol
Identifiers
CAS Registry Number
15291-76-6
SMILES
C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@@H]5OC(=O)C3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O
InChI Key
AMOGMTLMADGEOQ-BKGDODAPSA-N
InChI
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20?/m1/s1
Names and Synonyms
- Ginkgolide C 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-2,4,7b,11-tetrahydroxy-8-methyl-, (1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11R,11aR)- 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-2,4,7b,11-tetrahydroxy-8-methyl- Synonym
- Ginkgolide A, 1,7-dihydroxy-, (1β,7β)- Synonym
- 5H-Dicyclopenta[b,c]furan-3,5a(6H)-diacetic acid, 6-tert-butyl-3a-carboxyhexahydro-α5a,1,2,3,5,7,8-heptahydroxy-α3-methyl-, tri-γ-lactone Synonym
- (1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11R,11aR)-3-(1,1-Dimethylethyl)hexahydro-2,4,7b,11-tetrahydroxy-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
- Ginkgolide C 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-2,4,7b,11-tetrahydroxy-8-methyl-, [1R-(1α,2α,3β,3aS*,4β,6aα,7aα,7bα,8α,10aα,11α,11aR*)]- Synonym
- BN 52022 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.40 g/mol | CAS Common Chemistry |
| 440.4010000000001 g/mol | RDKit | |
| 440.401 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMOGMTLMADGEOQ-BKGDODAPSA-N | CAS Common Chemistry |
| Name | Ginkgolide C | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 169.04999999999998 Ų | RDKit |
| 169.05 Ų | RDKit | |
| LogP | -2.3986999999999967 | RDKit |
| -2.3987 | RDKit | |
| Molar Refractivity | 93.40120000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 440.13186158799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 440.40 g/mol. Edit any field — others recompute live.
