7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid

C25H42O5S — CID 57171160

IUPAC7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(SCCO)C(=O)O)C1CC1
InChIInChI=1S/C25H42O5S/c1-2-3-15-25(30,20-12-13-20)16-7-8-19-11-14-22(27)21(19)9-5-4-6-10-23(24(28)29)31-18-17-26/h7-8,19-21,23,26,30H,2-6,9-18H2,1H3,(H,28,29)/t19-,21+,23?,25?/m0/s1
InChIKeyOSRIDTVFONDFPV-KSNRECHZSA-N
MW454.67 g/mol
LogP4.99
Rot. Bonds17

About 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid

7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid (PubChem CID 57171160) has the molecular formula C25H42O5S and a molecular weight of 454.67 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
PubChem CID57171160
Molecular FormulaC25H42O5S
Molecular Weight454.67 g/mol
Exact Mass454.28
IUPAC Name7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(SCCO)C(=O)O)C1CC1
InChIInChI=1S/C25H42O5S/c1-2-3-15-25(30,20-12-13-20)16-7-8-19-11-14-22(27)21(19)9-5-4-6-10-23(24(28)29)31-18-17-26/h7-8,19-21,23,26,30H,2-6,9-18H2,1H3,(H,28,29)/t19-,21+,23?,25?/m0/s1
InChIKeyOSRIDTVFONDFPV-KSNRECHZSA-N
XLogP4.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.67
LogP ≤ 54.99
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'}

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Related Compounds

7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
CID 56992885
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
7-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 90672526
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70565599
silver (E)-7-[(1R,2R)-2-[(E)-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-1,3-dihydroxy-1-oxohept-2-en-2-olate
CID 88709961
trans-(2R,3R)-3-[(4R)-4-(chloromethyl)oct-1-enyl]-2-(6,6,8-trihydroxy-7-oxooctyl)cyclopentan-1-one
CID 70597470

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid (CID 57171160) is 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid is CCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(SCCO)C(=O)O)C1CC1.
What is the InChIKey of 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid?
The InChIKey is OSRIDTVFONDFPV-KSNRECHZSA-N. The full InChI is InChI=1S/C25H42O5S/c1-2-3-15-25(30,20-12-13-20)16-7-8-19-11-14-22(27)21(19)9-5-4-6-10-23(24(28)29)31-18-17-26/h7-8,19-21,23,26,30H,2-6,9-18H2,1H3,(H,28,29)/t19-,21+,23?,25?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid?
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid has a molecular weight of 454.67 g/mol, XLogP of 4.99, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)heptanoic acid is sourced from PubChem (CID 57171160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).