methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

C23H33FO5S — CID 54394209

IUPACmethyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC(O)[C@@H]1CCC(O)CSc1ccccc1F
InChIInChI=1S/C23H33FO5S/c1-29-23(28)11-5-3-2-4-8-17-18(21(27)14-20(17)26)13-12-16(25)15-30-22-10-7-6-9-19(22)24/h6-7,9-10,16-18,21,25,27H,2-5,8,11-15H2,1H3/t16?,17?,18-,21?/m1/s1
InChIKeyVIUARFKTNMLURM-IKQKDXEZSA-N
MW440.58 g/mol
LogP4.14
Rot. Bonds13

About methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 54394209) has the molecular formula C23H33FO5S and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID54394209
Molecular FormulaC23H33FO5S
Molecular Weight440.58 g/mol
Exact Mass440.20
IUPAC Namemethyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC(O)[C@@H]1CCC(O)CSc1ccccc1F
InChIInChI=1S/C23H33FO5S/c1-29-23(28)11-5-3-2-4-8-17-18(21(27)14-20(17)26)13-12-16(25)15-30-22-10-7-6-9-19(22)24/h6-7,9-10,16-18,21,25,27H,2-5,8,11-15H2,1H3/t16?,17?,18-,21?/m1/s1
InChIKeyVIUARFKTNMLURM-IKQKDXEZSA-N
XLogP4.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

7-{2-[4-(3-Fluoro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10741197
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
7-{3,5-Dihydroxy-2-[3-hydroxy-4-(3-trifluoromethyl-phenylsulfanyl)-butyl]-cyclopentyl}-heptanoic acid
CID 10648334
7-[3,5-Dihydroxy-2-(3-hydroxy-4-m-tolylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10741017
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
(3S,3aS,9R,9aS,9bS)-3-[(4-fluorophenyl)sulfanylmethyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 177645347
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
ethyl 7-[(1R,2R,3Z,5S)-2-[(3R)-4-(4-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoate
CID 9804731
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
7-[(1S,2R)-2-[2-[(4-fluorophenyl)methyl]-2-hydroxyheptyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802429
7-((1R,2R,3R,5S)-2-((R)-4-(2-fluorophenylthio)-3-hydroxybutyl)-3,5-dihydroxy cyclopentyl)heptanoic acid
CID 45380613

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 54394209) is methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCCC1C(=O)CC(O)[C@@H]1CCC(O)CSc1ccccc1F.
What is the InChIKey of methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is VIUARFKTNMLURM-IKQKDXEZSA-N. The full InChI is InChI=1S/C23H33FO5S/c1-29-23(28)11-5-3-2-4-8-17-18(21(27)14-20(17)26)13-12-16(25)15-30-22-10-7-6-9-19(22)24/h6-7,9-10,16-18,21,25,27H,2-5,8,11-15H2,1H3/t16?,17?,18-,21?/m1/s1.
What are the key properties of methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 440.58 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54394209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).