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

C25H40O5S — CID 56992885

IUPAC7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(SCCO)C(=O)O)C1CC1
InChIInChI=1S/C25H40O5S/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/h4-5,7-8,19-21,23,26,30H,2-3,6,9-18H2,1H3,(H,28,29)/t19-,21+,23?,25?/m0/s1
InChIKeySDRHRPOAUMCGAF-KSNRECHZSA-N
MW452.66 g/mol
LogP4.76
Rot. Bonds16

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

7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid (PubChem CID 56992885) has the molecular formula C25H40O5S and a molecular weight of 452.66 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
PubChem CID56992885
Molecular FormulaC25H40O5S
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Name7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
SMILESCCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(SCCO)C(=O)O)C1CC1
InChIInChI=1S/C25H40O5S/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/h4-5,7-8,19-21,23,26,30H,2-3,6,9-18H2,1H3,(H,28,29)/t19-,21+,23?,25?/m0/s1
InChIKeySDRHRPOAUMCGAF-KSNRECHZSA-N
XLogP4.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)heptanoic acid
CID 57171160
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54384739
2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54418458
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-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57122532
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid (CID 56992885) is 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid is CCCCC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(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)hept-5-enoic acid?
The InChIKey is SDRHRPOAUMCGAF-KSNRECHZSA-N. The full InChI is InChI=1S/C25H40O5S/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/h4-5,7-8,19-21,23,26,30H,2-3,6,9-18H2,1H3,(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)hept-5-enoic acid?
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid has a molecular weight of 452.66 g/mol, XLogP of 4.76, 16 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)hept-5-enoic acid is sourced from PubChem (CID 56992885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).