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Molecule
Carnosol
CAS: 5957-80-2 · C20H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5957-80-2
- Molecular Formula
- C20H26O4
- Molecular Mass
- 330.42 g/mol
Identifiers
CAS Registry Number
5957-80-2
SMILES
CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChI Key
XUSYGBPHQBWGAD-PJSUUKDQSA-N
InChI
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
Names and Synonyms
- Carnosol Synonym
- 2H-9,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10aS)- Synonym
- Picrosalvin Synonym
- Podocarpa-8,11,13-trien-17-oic acid, 7β,11,12-trihydroxy-13-isopropyl-, 17,7-lactone Synonym
- 2H-9,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aα,9α,10aβ)]- Synonym
- (4aR,9S,10aS)-1,3,4,9,10,10a-Hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-9,4a-(epoxymethano)phenanthren-12-one Synonym
- Carnosol Synonym
- NSC 39143 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.42 g/mol | CAS Common Chemistry |
| 330.42400000000004 g/mol | RDKit | |
| 330.424 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carnosol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C4C2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N | CAS Common Chemistry |
| Melting Point | 240-242 °C | CAS Common Chemistry |
| Name | Carnosol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.75999999999999 Ų | RDKit |
| 66.76 Ų | RDKit | |
| LogP | 4.286900000000005 | RDKit |
| 4.2869 | RDKit | |
| 4.53 | chempirical lib | |
| Molar Refractivity | 90.11060000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 330.18310931199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 330.42 g/mol. Edit any field — others recompute live.
