methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate

C24H37FO5S — CID 91121402

IUPACmethyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate
SMILESCOC(=O)CCCCCC(C)C1C(O)CC(O)C1CCC(O)CSc1ccccc1F
InChIInChI=1S/C24H37FO5S/c1-16(8-4-3-5-11-23(29)30-2)24-18(20(27)14-21(24)28)13-12-17(26)15-31-22-10-7-6-9-19(22)25/h6-7,9-10,16-18,20-21,24,26-28H,3-5,8,11-15H2,1-2H3
InChIKeyCHNHVILSMXFSFJ-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.18
Rot. Bonds13

About methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate

methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate (PubChem CID 91121402) has the molecular formula C24H37FO5S and a molecular weight of 456.62 g/mol. Its IUPAC name is methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate.

Molecular Properties

Compound Namemethyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate
PubChem CID91121402
Molecular FormulaC24H37FO5S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC Namemethyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate
SMILESCOC(=O)CCCCCC(C)C1C(O)CC(O)C1CCC(O)CSc1ccccc1F
InChIInChI=1S/C24H37FO5S/c1-16(8-4-3-5-11-23(29)30-2)24-18(20(27)14-21(24)28)13-12-17(26)15-31-22-10-7-6-9-19(22)25/h6-7,9-10,16-18,20-21,24,26-28H,3-5,8,11-15H2,1-2H3
InChIKeyCHNHVILSMXFSFJ-UHFFFAOYSA-N
XLogP4.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate with MolForge

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Related Compounds

7-{2-[4-(3-Fluoro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10741197
7-{(1R,2R,3R,5S)-2-[(R)-5-(2-Fluoro-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 9909510
7-{(1R,2R,3R,5S)-2-[(R)-5-(3-Fluoro-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10001608
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-{2-[4-(3-Chloro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10670992
7-[3,5-Dihydroxy-2-(3-hydroxy-4-m-tolylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10741017
7-{(1R,2R,3R,5S)-2-[(R)-5-(4-Fluoro-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 44285328
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-(1-phenylsulfanylcyclopropyl)prop-1-enyl]cyclopentyl]hept-5-enoate
CID 44366073
(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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate?
The IUPAC name of methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate (CID 91121402) is methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate.
What is the SMILES notation for methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate?
The canonical SMILES for methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate is COC(=O)CCCCCC(C)C1C(O)CC(O)C1CCC(O)CSc1ccccc1F.
What is the InChIKey of methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate?
The InChIKey is CHNHVILSMXFSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FO5S/c1-16(8-4-3-5-11-23(29)30-2)24-18(20(27)14-21(24)28)13-12-17(26)15-31-22-10-7-6-9-19(22)25/h6-7,9-10,16-18,20-21,24,26-28H,3-5,8,11-15H2,1-2H3.
What are the key properties of methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate?
methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate has a molecular weight of 456.62 g/mol, XLogP of 4.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]octanoate is sourced from PubChem (CID 91121402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).