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Molecule
Sanggenon C
CAS: 80651-76-9 · C40H36O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80651-76-9
- Molecular Formula
- C40H36O12
- Molecular Mass
- 708.72 g/mol
Identifiers
CAS Registry Number
80651-76-9
SMILES
CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChI Key
XETHJOZXBVWLLM-HUKCQOFTSA-N
InChI
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1
Names and Synonyms
- Sanggenon C Synonym
- 11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-buten-1-yl)-, (5aR,10aS)- Synonym
- 11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-butenyl)- Synonym
- 11H-Benzofuro[3,2-b][1]benzopyran-11-one, 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-butenyl)-, (5aR,10aS)- Synonym
- (5aR,10aS)-2-[(1S,5S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,8,10a-tetrahydroxy-5a-(3-methyl-2-buten-1-yl)-11H-benzofuro[3,2-b][1]benzopyran-11-one Synonym
- Sanggenone C Synonym
- Sanggenon C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 708.72 g/mol | CAS Common Chemistry |
| 708.7160000000002 g/mol | RDKit | |
| 708.716 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1O)C2C(C=C(C)CC2C3=CC=C(O)C=C3O)C4=C(O)C=C5OC6(C7=CC=C(O)C=C7OC6(O)C(=O)C5=C4O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XETHJOZXBVWLLM-HUKCQOFTSA-N | CAS Common Chemistry |
| Name | Sanggenon C | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 214.43999999999997 Ų | RDKit |
| 214.44 Ų | RDKit | |
| LogP | 6.250200000000013 | RDKit |
| 6.2502 | RDKit | |
| Molar Refractivity | 185.36039999999974 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 708.2206765919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 708.72 g/mol. Edit any field — others recompute live.
