(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol

C20H36O2 — CID 154376350

IUPAC(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
SMILESCCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCC=CC=CO
InChIInChI=1S/C20H36O2/c1-2-3-4-5-7-10-13-18-15-16-20(22)19(18)14-11-8-6-9-12-17-21/h6,9,12,17-22H,2-5,7-8,10-11,13-16H2,1H3/t18-,19+,20-/m0/s1
InChIKeyFWNNEGQCEDDUDZ-ZCNNSNEGSA-N
MW308.51 g/mol
LogP5.92
Rot. Bonds12

About (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol

(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol (PubChem CID 154376350) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
PubChem CID154376350
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
SMILESCCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCC=CC=CO
InChIInChI=1S/C20H36O2/c1-2-3-4-5-7-10-13-18-15-16-20(22)19(18)14-11-8-6-9-12-17-21/h6,9,12,17-22H,2-5,7-8,10-11,13-16H2,1H3/t18-,19+,20-/m0/s1
InChIKeyFWNNEGQCEDDUDZ-ZCNNSNEGSA-N
XLogP5.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
CID 54023091
2-nonylcyclopentane-1,3-diol
CID 163304158
tetradeca-1,3-dien-1-ol
CID 73437176
(1Z,3Z)-undeca-1,3-dien-1-ol
CID 86738537
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
(1E,3E,5Z)-octadeca-1,3,5-trien-1-ol
CID 90419850
8-(3-octyloxiran-2-yl)octa-1,3-dien-1-ol
CID 175142934
(1E,3Z)-8-[(2R,3S)-3-octyloxiran-2-yl]octa-1,3-dien-1-ol
CID 175795531
(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol
CID 88720075

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol?
The IUPAC name of (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol (CID 154376350) is (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol is CCCCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCC=CC=CO.
What is the InChIKey of (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol?
The InChIKey is FWNNEGQCEDDUDZ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H36O2/c1-2-3-4-5-7-10-13-18-15-16-20(22)19(18)14-11-8-6-9-12-17-21/h6,9,12,17-22H,2-5,7-8,10-11,13-16H2,1H3/t18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol?
(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol is sourced from PubChem (CID 154376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).