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Molecule
Medicarpin
CAS: 32383-76-9 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32383-76-9
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
32383-76-9
SMILES
COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChI Key
NSRJSISNDPOJOP-BBRMVZONSA-N
InChI
InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1
Names and Synonyms
- Medicarpin Common Name
- 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR,11aR)- Synonym
- 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, cis-(-)- Synonym
- 6H-Benzofuro[3,2-c][1]benzopyran-3-ol, 6a,11a-dihydro-9-methoxy-, (6aR-cis)- Synonym
- (6aR,11aR)-6a,11a-Dihydro-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3-ol Synonym
- (-)-3-Hydroxy-9-methoxypterocarpan Synonym
- (-)-Medicarpin Synonym
- (-)-Demethylhomopterocarpin Synonym
- Medicarpin, (-)- Synonym
- l-3-Hydroxy-9-methoxypterocarpan Synonym
- Medicarpin Synonym
- 3-Hydroxy-9-methoxypterocarpan Synonym
- NSC 350085 Synonym
- Demethylhomopterocarpin Synonym
- (6AR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Medicarpin | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSRJSISNDPOJOP-BBRMVZONSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Medicarpin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 3.0105000000000013 | RDKit |
| 3.0105 | RDKit | |
| Molar Refractivity | 72.70580000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
