8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol

C21H40O4 — CID 70572049

IUPAC8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol
SMILESCCCCC(O)CCC[C@H]1C(O)CC[C@@H]1CCCCCC=C(O)CO
InChIInChI=1S/C21H40O4/c1-2-3-10-18(23)12-8-13-20-17(14-15-21(20)25)9-6-4-5-7-11-19(24)16-22/h11,17-18,20-25H,2-10,12-16H2,1H3/t17-,18?,20+,21?/m0/s1
InChIKeyFIJZTZAGFWQEMO-QXWDQEIOSA-N
MW356.55 g/mol
LogP4.48
Rot. Bonds14

About 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol

8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol (PubChem CID 70572049) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol.

Molecular Properties

Compound Name8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol
PubChem CID70572049
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol
SMILESCCCCC(O)CCC[C@H]1C(O)CC[C@@H]1CCCCCC=C(O)CO
InChIInChI=1S/C21H40O4/c1-2-3-10-18(23)12-8-13-20-17(14-15-21(20)25)9-6-4-5-7-11-19(24)16-22/h11,17-18,20-25H,2-10,12-16H2,1H3/t17-,18?,20+,21?/m0/s1
InChIKeyFIJZTZAGFWQEMO-QXWDQEIOSA-N
XLogP4.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
CID 18595025
(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
CID 154376350
6-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxyoct-4-enyl)cyclopentyl]hexanoic acid
CID 54051567
2-nonylcyclopentane-1,3-diol
CID 163304158
7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
CID 54023091
3-hydroxy-7-[(1S,2R,3R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloctyl)cyclopentyl]heptanoic acid
CID 57295914
7-[(1S,2R)-2-(4-hydroxyoctyl)cyclopentyl]heptanoic acid
CID 22788958
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
2-(2-hydroxyhexyl)cyclohexan-1-ol
CID 73083191

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol?
The IUPAC name of 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol (CID 70572049) is 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol.
What is the SMILES notation for 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol?
The canonical SMILES for 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol is CCCCC(O)CCC[C@H]1C(O)CC[C@@H]1CCCCCC=C(O)CO.
What is the InChIKey of 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol?
The InChIKey is FIJZTZAGFWQEMO-QXWDQEIOSA-N. The full InChI is InChI=1S/C21H40O4/c1-2-3-10-18(23)12-8-13-20-17(14-15-21(20)25)9-6-4-5-7-11-19(24)16-22/h11,17-18,20-25H,2-10,12-16H2,1H3/t17-,18?,20+,21?/m0/s1.
What are the key properties of 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol?
8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol has a molecular weight of 356.55 g/mol, XLogP of 4.48, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R)-3-hydroxy-2-(4-hydroxyoctyl)cyclopentyl]oct-2-ene-1,2-diol is sourced from PubChem (CID 70572049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).