Basic information
- CAS
38022-97-8- Standard SMILES
C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](O)C(=C)[C@@H](O)C1- InChIKey
QVMGKSVFLSTTEO-YJNKXOJESA-N- Molecular formula
- C15H24O3
- Average molar mass
- 252.35 g/mol
- Monoisotopic mass
- 252.17254462
Overview
(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol has been reported in Achillea ageratum with data available.
Names & identifiers
- Preferred name
- (1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol
- IUPAC
- (1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol
- English name
- (1R,3S,5S,7R)-2,8-Bis(methylene)-5-(1-methylethenyl)-1,3,7-cyclodecanetriol
- Molecular formula
- C15H24O3
- Molecular weight
- 252.35
Names & synonyms
(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triolRefChem:1049462Ageratriol38022-97-8(1R,3S,5S,7R)-2,8-Bis(methylene)-5-(1-methylethenyl)-1,3,7-cyclodecanetriolorb1991778SCHEMBL31443053DTXSID50958986AKOS040734979(1R,3S,5S,7R)-2,8-DIMETHYLIDENE-5-(PROP-1-EN-2-YL)CYCLODECANE-1,3,7-TRIOLNCGC00385313-01NS00097468
Show more names
1,3,7-Cyclodecanetriol, 2,8-bis(methylene)-5-(1-methylethenyl)-, (1R,3S,5S,7R)-
T1249272,8-Dimethylidene-5-(prop-1-en-2-yl)cyclodecane-1,3,7-triol(1R,3S,5S,7R)-2,8-Dimethylene-5-(prop-1-en-2-yl)cyclodecane-1,3,7-triol
Database identifiers
- CAS
38022-97-8- PubChem CID
- 181557
- DTXSID
DTXSID50958986- Nikkaji
- J17.899C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Boiling point
- 415.7 · 415.7±45.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 14.4 · 14.40±0.70(Predicted)
Chemistry & industry
Suppliers3 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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