Basic information
- CAS
37720-83-5- Standard SMILES
CC(=O)OC[C@]1(C)[C@H]2C[C@H](O)C34C=C(C)[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O)C4- InChIKey
UFINZJLXAKIFHN-XJIOZIJQSA-N- Molecular formula
- C22H34O4
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.24570956
Names & identifiers
- Preferred name
- Isolinearol
- IUPAC
- [(2S,4S,5S,6R,9S,10S,13S)-2,6-dihydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate
- English name
- (4S)-Kaur-15-ene-3α,7β,19-triol 19-acetate
- Molecular formula
- C22H34O4
- Molecular weight
- 362.51
Names & synonyms
Isolinearol37720-83-5[(2S,4S,5S,6R,9S,10S,13S)-2,6-dihydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetateDTXSID30958762[(1R,2S,4S,5S,6R,9S,10S,13R)-2,6-Dihydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate3,7-Dihydroxykaur-15-en-19-yl acetateKaur-15-ene-3,7,18-triol, 18-acetate, (3alpha,4beta,7beta)-3alpha,7beta-Dihydroxy-5beta,9beta,10alpha-kaur-15-en-19-yl acetate(4S)-Kaur-15-ene-3α,7β,19-triol 19-acetateKaur-15-ene-3,7,18-triol, 18-acetate, (3α,4β,7β)-
Database identifiers
- CAS
37720-83-5- PubChem CID
- 181540
- DTXSID
DTXSID30958762- ChEMBL
CHEMBL2269071
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 642
Physicochemical properties
- Boiling point
- 478.7 · 478.7±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 14.73 · 14.73±0.70(Predicted)
Chemistry & industry
Applications
DescriptionIsolinearol is a secodolastane diterpene.
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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