(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one

C22H38O4 — CID 70593490

IUPAC(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
SMILESC=CC(O)(CCCC)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC/C=C/O
InChIInChI=1S/C22H38O4/c1-3-5-14-22(26,4-2)15-11-13-19-18(20(24)17-21(19)25)12-9-7-6-8-10-16-23/h4,10,16,18-19,21,23,25-26H,2-3,5-9,11-15,17H2,1H3/b16-10+/t18-,19-,21-,22?/m1/s1
InChIKeyKIBAIPHZPZKZPS-QYAIREGGSA-N
MW366.54 g/mol
LogP4.85
Rot. Bonds14

About (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one

(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one (PubChem CID 70593490) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
PubChem CID70593490
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
SMILESC=CC(O)(CCCC)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC/C=C/O
InChIInChI=1S/C22H38O4/c1-3-5-14-22(26,4-2)15-11-13-19-18(20(24)17-21(19)25)12-9-7-6-8-10-16-23/h4,10,16,18-19,21,23,25-26H,2-3,5-9,11-15,17H2,1H3/b16-10+/t18-,19-,21-,22?/m1/s1
InChIKeyKIBAIPHZPZKZPS-QYAIREGGSA-N
XLogP4.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.85
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
CID 18648359
(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
CID 70596450
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
CID 70537131
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
CID 70147156
methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279
(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one
CID 70553290
(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one
CID 70418520
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one (CID 70593490) is (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one is C=CC(O)(CCCC)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC/C=C/O.
What is the InChIKey of (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one?
The InChIKey is KIBAIPHZPZKZPS-QYAIREGGSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-14-22(26,4-2)15-11-13-19-18(20(24)17-21(19)25)12-9-7-6-8-10-16-23/h4,10,16,18-19,21,23,25-26H,2-3,5-9,11-15,17H2,1H3/b16-10+/t18-,19-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one?
(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one has a molecular weight of 366.54 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one is sourced from PubChem (CID 70593490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).