3,6-Caryolanediol
Completing data — refresh the page later to see the latest
Basic information
- CAS
155485-76-0- Standard SMILES
CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)C[C@]2(O)CC[C@@H]1O- InChIKey
SFJOMLIUSIKKRA-FUQNVFFISA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Overview
3,6-Caryolanediol has been reported in Ligularia tongolensis, Neolitsea hiiranensis, and other organisms with data available.
Names & identifiers
- Preferred name
- 3,6-Caryolanediol
- IUPAC
- (1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol
- English name
- 3,6-Caryolanediol
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
3,6-CaryolanediolCaryolane-1,9beta-diol(1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diolCaryolane-1,9|A-diolTreibs glycolTricyclo[6.3.1.02,5]dodecane-1,9-diol, 4,4,8-trimethyl-, (1R,2S,5R,8S,9S)-orb1683637CHEMBL3315225HY-N3543MFCD20260762TN2904AKOS032962305
Show more names
9β-diolCaryolane-1Caryolane-1,9β-diolCaryolan-1,9beta-diol
DA-71948FS-10426CS-0023809H63246(1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.0?,?]dodecane-1,9-diol(9)-Caryolane-1,9-diol; Caryolan-1,9-diol; Caryolane-1,9-diol; Treibs glycol
Database identifiers
- CAS
155485-76-0- PubChem CID
- 21726648
- ChEMBL
CHEMBL3315225- Nikkaji
- J2.116.676F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 106 · 106-107 °C
- Boiling point
- 331.7 · 331.7±10.0 °C(Predicted)
- Density
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- pka
- 14.87 · 14.87±0.70(Predicted)
Chemistry & industry
Applications
UsesCaryolane-1,9β-diol (Treibs glycol; 3,6-Caryolanediol) is a natural compound isolated from the pods of Sindora sumatrana[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…