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Molecule
Ginkgolide J
CAS: 107438-79-9 · C20H24O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107438-79-9
- Molecular Formula
- C20H24O10
- Molecular Mass
- 424.40 g/mol
Identifiers
CAS Registry Number
107438-79-9
SMILES
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)C3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)[C@]21O
InChI Key
LMEHVEUFNRJAAV-UJUBRRQFSA-N
InChI
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18?,19-,20?/m1/s1
Names and Synonyms
- Ginkgolide J Common Name
- 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-trihydroxy-8-methyl-, (1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)- Synonym
- Ginkgolide A, 7-hydroxy-, (7β)- Synonym
- (1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)-3-(1,1-Dimethylethyl)hexahydro-2,4,7b-trihydroxy-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-2,4,7b-trihydroxy-8-methyl-, [1S-(1α,2α,3β,3aR*,4β,6aα,7aα,7bα,8α,10aα,11aR*)]- Synonym
- Ginkgolide J Synonym
- BN 52024 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.40 g/mol | CAS Common Chemistry |
| 424.4020000000001 g/mol | RDKit | |
| 424.402 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54CC6OC(=O)C(C)C63O | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18?,19-,20?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LMEHVEUFNRJAAV-UJUBRRQFSA-N | CAS Common Chemistry |
| Name | Ginkgolide J | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 148.82 Ų | RDKit |
| LogP | -1.3694999999999982 | RDKit |
| -1.3695 | RDKit | |
| Molar Refractivity | 92.01140000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 424.13694696799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 424.40 g/mol. Edit any field — others recompute live.
