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

C21H38O4 — CID 5311413

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IUPAC(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1
InChIKeySPOAFZKFCYREMW-FWYLUGOYSA-N
MW354.53 g/mol
LogP3.77
Rot. Bonds13

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

(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one (PubChem CID 5311413) 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-4-methyloct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
PubChem CID5311413
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1
InChIKeySPOAFZKFCYREMW-FWYLUGOYSA-N
XLogP3.77
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 ≤ 53.77
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'}

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

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Launch Full Analysis

Related Compounds

4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22824668
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 70449116
cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
CID 70352327

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one (CID 5311413) is (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one is CCCCC(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-4-methyloct-1-enyl]cyclopentan-1-one?
The InChIKey is SPOAFZKFCYREMW-FWYLUGOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one has a molecular weight of 354.53 g/mol, XLogP of 3.77, 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-4-methyloct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 5311413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).