(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one

C16H28O3S2 — CID 173161421

IUPAC(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCS
InChIInChI=1S/C16H28O3S2/c1-2-3-4-6-12(17)7-8-13-14(18)11-15(19)16(13)21-10-5-9-20/h7-8,12-14,16-18,20H,2-6,9-11H2,1H3/b8-7+/t12-,13-,14+,16+/m0/s1
InChIKeyHYPZNSMZKKFKJR-ILPRWZKWSA-N
MW332.53 g/mol
LogP2.86
Rot. Bonds10

About (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one

(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one (PubChem CID 173161421) has the molecular formula C16H28O3S2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one
PubChem CID173161421
Molecular FormulaC16H28O3S2
Molecular Weight332.53 g/mol
Exact Mass332.15
IUPAC Name(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCS
InChIInChI=1S/C16H28O3S2/c1-2-3-4-6-12(17)7-8-13-14(18)11-15(19)16(13)21-10-5-9-20/h7-8,12-14,16-18,20H,2-6,9-11H2,1H3/b8-7+/t12-,13-,14+,16+/m0/s1
InChIKeyHYPZNSMZKKFKJR-ILPRWZKWSA-N
XLogP2.86
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
methyl 6-[(1R,2S,3R)-3-hydroxy-2-[(E,5R)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]sulfanylhexanoate
CID 6439638
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
ethyl 2-[(1S,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetate
CID 24884648
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one (CID 173161421) is (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCS.
What is the InChIKey of (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one?
The InChIKey is HYPZNSMZKKFKJR-ILPRWZKWSA-N. The full InChI is InChI=1S/C16H28O3S2/c1-2-3-4-6-12(17)7-8-13-14(18)11-15(19)16(13)21-10-5-9-20/h7-8,12-14,16-18,20H,2-6,9-11H2,1H3/b8-7+/t12-,13-,14+,16+/m0/s1.
What are the key properties of (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one?
(2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one has a molecular weight of 332.53 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-sulfanylpropylsulfanyl)cyclopentan-1-one is sourced from PubChem (CID 173161421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).