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Molecule
(+)-Yangambin
CAS: 13060-14-5 · C24H30O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13060-14-5
- Molecular Formula
- C24H30O8
- Molecular Mass
- 446.50 g/mol
Identifiers
CAS Registry Number
13060-14-5
SMILES
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChI Key
HRLFUIXSXUASEX-RZTYQLBFSA-N
InChI
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1
Names and Synonyms
- (+)-Yangambin Common Name
- 1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)- Synonym
- Yangambin Synonym
- 1H,3H-Furo[3,4-c]furan, 3aα,4,6,6aα-tetrahydro-1α,4α-bis(3,4,5-trimethoxyphenyl)- Synonym
- 1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, [1S-(1α,3aα,4α,6aα)]- Synonym
- Lirioresinol B, dimethyl- Synonym
- (1S,3aR,4S,6aR)-Tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan Synonym
- (+)-O,O-Dimethyllirioresinol B Synonym
- Lirioresinol B, O,O-dimethyl- Synonym
- Lirioresinol B dimethyl ether Synonym
- O,O-Dimethyllirioresinol B Synonym
- (+)-Yangambin Synonym
- (+)-Yangabin Synonym
- Yangabin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.50 g/mol | CAS Common Chemistry |
| 446.49600000000027 g/mol | RDKit | |
| 446.496 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC)C(OC)=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRLFUIXSXUASEX-RZTYQLBFSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | (+)-Yangambin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.84000000000002 Ų | RDKit |
| 73.84 Ų | RDKit | |
| LogP | 3.8134000000000023 | RDKit |
| 3.8134 | RDKit | |
| 4.17 | chempirical lib | |
| Molar Refractivity | 116.56200000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 446.1940679199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 446.50 g/mol. Edit any field — others recompute live.
