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Carnosic Acid
CAS: 3650-09-7 | C20H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3650-09-7
Molecular Formula:
C20H28O4
Molecular Mass:
332.44 g/mol
Names and Synonyms:
Carnosic Acid
4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,10aS)-
Podocarpa-8,11,13-trien-17-oic acid, 11,12-dihydroxy-13-isopropyl-
4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-trans)-
(4aR,10aS)-1,3,4,9,10,10a-Hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-4a(2H)-phenanthrenecarboxylic acid
Carnosic acid
Salvin
RoseOx
Rosamox
(+)-Carnosic acid
(4AR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Identifiers:
SMILES:
CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChI:
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
Key Properties
Melting Point
201-202 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.44 g/mol | CAS Common Chemistry |
| 332.44000000000005 g/mol | RDKit | |
| 332.198759376 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carnosic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QRYRORQUOLYVBU-VBKZILBWSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | Carnosic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.316100000000004 | RDKit |
| Molar Refractivity | 92.61740000000005 | RDKit |
