(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

C24H40O6S — CID 57122532

IUPAC(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCOCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CC[C@H](SCCO)C(CO)C(=O)O
InChIInChI=1S/C24H40O6S/c1-30-16-9-5-3-2-4-6-10-19-13-14-22(27)20(19)11-7-8-12-23(31-17-15-25)21(18-26)24(28)29/h6-8,10,19-21,23,25-26H,2-5,9,11-18H2,1H3,(H,28,29)/t19-,20+,21?,23-/m0/s1
InChIKeyCMTOZKOTCCHXKM-FANLQWHUSA-N
MW456.65 g/mol
LogP3.86
Rot. Bonds18

About (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 57122532) has the molecular formula C24H40O6S and a molecular weight of 456.65 g/mol. Its IUPAC name is (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID57122532
Molecular FormulaC24H40O6S
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Name(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESCOCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CC[C@H](SCCO)C(CO)C(=O)O
InChIInChI=1S/C24H40O6S/c1-30-16-9-5-3-2-4-6-10-19-13-14-22(27)20(19)11-7-8-12-23(31-17-15-25)21(18-26)24(28)29/h6-8,10,19-21,23,25-26H,2-5,9,11-18H2,1H3,(H,28,29)/t19-,20+,21?,23-/m0/s1
InChIKeyCMTOZKOTCCHXKM-FANLQWHUSA-N
XLogP3.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-hydroxy-3-(2-hydroxyethylsulfanyl)-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54418458
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
(Z)-2,2-dihydroxy-3-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enal
CID 173421690
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
CID 56992885
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57217500
trans-(2R,3R)-3-(4,9-dihydroxy-5,5-dimethylnon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57299786
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
trans-(2R,3R)-3-(4-hydroxynon-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 57058496
trans-(2R,3R)-3-(4-ethenyl-4,9-dihydroxynon-1-enyl)-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57136006

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid (CID 57122532) is (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is COCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CC[C@H](SCCO)C(CO)C(=O)O.
What is the InChIKey of (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is CMTOZKOTCCHXKM-FANLQWHUSA-N. The full InChI is InChI=1S/C24H40O6S/c1-30-16-9-5-3-2-4-6-10-19-13-14-22(27)20(19)11-7-8-12-23(31-17-15-25)21(18-26)24(28)29/h6-8,10,19-21,23,25-26H,2-5,9,11-18H2,1H3,(H,28,29)/t19-,20+,21?,23-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid?
(3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 456.65 g/mol, XLogP of 3.86, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxyethylsulfanyl)-2-(hydroxymethyl)-7-[(1R,2R)-2-(8-methoxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57122532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).