7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane

C24H38O4S — CID 159817119

IUPAC7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
SMILESCCCCC[C@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1.S
InChIInChI=1S/C24H36O4.H2S/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28;/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28);1H2/t20-,21-,22+;/m1./s1
InChIKeyNLTDYGJWASLYFD-NAMGLFDPSA-N
MW422.63 g/mol
LogP5.90
Rot. Bonds13

About 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane

7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane (PubChem CID 159817119) has the molecular formula C24H38O4S and a molecular weight of 422.63 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane.

Molecular Properties

Compound Name7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
PubChem CID159817119
Molecular FormulaC24H38O4S
Molecular Weight422.63 g/mol
Exact Mass422.25
IUPAC Name7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
SMILESCCCCC[C@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1.S
InChIInChI=1S/C24H36O4.H2S/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28;/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28);1H2/t20-,21-,22+;/m1./s1
InChIKeyNLTDYGJWASLYFD-NAMGLFDPSA-N
XLogP5.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane with MolForge

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Related Compounds

cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229
7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid
CID 59465591
7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
5-[(3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]pentanoic acid
CID 89148440

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane?
The IUPAC name of 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane (CID 159817119) is 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane.
What is the SMILES notation for 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane?
The canonical SMILES for 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane is CCCCC[C@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1.S.
What is the InChIKey of 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane?
The InChIKey is NLTDYGJWASLYFD-NAMGLFDPSA-N. The full InChI is InChI=1S/C24H36O4.H2S/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28;/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28);1H2/t20-,21-,22+;/m1./s1.
What are the key properties of 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane?
7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane has a molecular weight of 422.63 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane is sourced from PubChem (CID 159817119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).