(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one

C21H38O4 — CID 22820291

IUPAC(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCC(C)C(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-3-10-16(2)19(23)13-9-12-18-17(20(24)15-21(18)25)11-7-5-4-6-8-14-22/h9,12,16-19,21-23,25H,3-8,10-11,13-15H2,1-2H3/b12-9+/t16?,17-,18-,19?,21-/m1/s1
InChIKeyYDRRRXVXSMEHLP-QOXTWVRHSA-N
MW354.53 g/mol
LogP3.63
Rot. Bonds13

About (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one (PubChem CID 22820291) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
PubChem CID22820291
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCC(C)C(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-3-10-16(2)19(23)13-9-12-18-17(20(24)15-21(18)25)11-7-5-4-6-8-14-22/h9,12,16-19,21-23,25H,3-8,10-11,13-15H2,1-2H3/b12-9+/t16?,17-,18-,19?,21-/m1/s1
InChIKeyYDRRRXVXSMEHLP-QOXTWVRHSA-N
XLogP3.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
CID 70352327
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22824668
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57242752
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22812175
(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 70626088
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
N-(2-hydroxyethyl)-7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanamide
CID 53394119
acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile
CID 23653746

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one (CID 22820291) is (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one is CCCC(C)C(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one?
The InChIKey is YDRRRXVXSMEHLP-QOXTWVRHSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-10-16(2)19(23)13-9-12-18-17(20(24)15-21(18)25)11-7-5-4-6-8-14-22/h9,12,16-19,21-23,25H,3-8,10-11,13-15H2,1-2H3/b12-9+/t16?,17-,18-,19?,21-/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one has a molecular weight of 354.53 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 22820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).