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Molecule
Sanggenon D
CAS: 81422-93-7 · C40H36O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81422-93-7
- Molecular Formula
- C40H36O12
- Molecular Mass
- 708.72 g/mol
Identifiers
CAS Registry Number
81422-93-7
SMILES
CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc(O)c(C3C=C(C)CC(c4ccc(O)cc4O)C3C(=O)c3ccc(O)cc3O)c(O)c1C2=O
InChI Key
SUOXGDJCEWTZIZ-UHFFFAOYSA-N
InChI
InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)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
Names and Synonyms
- Sanggenon D 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-1,3,5a,8-tetrahydroxy-10a-(3-methyl-2-buten-1-yl)- 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-1,3,5a,8-tetrahydroxy-10a-(3-methyl-2-butenyl)- Synonym
- 2-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-5a,10a-dihydro-1,3,5a,8-tetrahydroxy-10a-(3-methyl-2-buten-1-yl)-11H-benzofuro[3,2-b][1]benzopyran-11-one Synonym
- Sanggenone D Synonym
- Sanggenon D Synonym
- 2-(2-(2,4-Dihydroxybenzoyl)-2′,4′-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1′-biphenyl]-3-yl)-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-en-1-yl)-5aH-benzofuro[3,2-b]chromen-11(10aH)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 708.72 g/mol | CAS Common Chemistry |
| 708.7160000000003 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(O)C7=CC=C(O)C=C7OC6(C(=O)C5=C4O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)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 | CAS Common Chemistry |
| InChI Key | InChIKey=SUOXGDJCEWTZIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-185 °C | CAS Common Chemistry |
| Name | Sanggenon D | 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 | 6.250200000000012 | RDKit |
| 6.2502 | RDKit | |
| Molar Refractivity | 185.36039999999971 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 708.220676592 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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20
0 ppm
| 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.
