16-Hydroxykauran-19-oic acid methyl ester
Basic information
- CAS
22376-08-5- Standard SMILES
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]21)C[C@@]4(C)O- InChIKey
NQZVMGVMAPPTFX-SBXZOHCASA-N- Molecular formula
- C21H34O3
- Average molar mass
- 334.5 g/mol
- Monoisotopic mass
- 334.25079494
Overview
structure given in first source; isolated from Montanoa hibiscifolia
Names & identifiers
- Preferred name
- 16-Hydroxykauran-19-oic acid methyl ester
- IUPAC
- methyl (1S,4S,5R,9S,10R,13S,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
- English name
- 16-hydroxykauran-19-oic acid methyl ester
- Molecular formula
- C21H34O3
- Molecular weight
- 334.5
Names & synonyms
16-Hkme22376-08-516-Hydroxykauran-19-oic acid methyl ester16-Hydroxy-ent-kauran-19-oic acid methyl esterRefChem:79008DTXSID20945025Methyl 16-hydroxykauran-18-oateMethyl (1S,4S,5R,9S,10R,13S,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylateKauran-18-oic acid, 16-hydroxy-, methyl ester, (4alpha)-Methyl 16-hydroxy-5beta,8alpha,9beta,10alpha,16beta-kauran-18-oate16-Hydroxykauran-18-oic acid methyl esterKauran-18-oic acid, 16-hydroxy-, methyl ester, (4α)-
Database identifiers
- CAS
22376-08-5- PubChem CID
- 168041
- DTXSID
DTXSID20945025
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 559
Physicochemical properties
- Boiling point
- 421.7 · 421.7±38.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 15.21 · 15.21±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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