methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate

C24H35F3O5S — CID 54298117

IUPACmethyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(O)CC(O)[C@@H]1CCC(O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H35F3O5S/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h6-8,13,17,19-22,28-30H,2-5,9-12,14-15H2,1H3/t17?,19?,20-,21?,22?/m1/s1
InChIKeySCFFQDZDPPFEDM-SXBVOYEGSA-N
MW492.60 g/mol
LogP4.81
Rot. Bonds13

About methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate

methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate (PubChem CID 54298117) has the molecular formula C24H35F3O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate
PubChem CID54298117
Molecular FormulaC24H35F3O5S
Molecular Weight492.60 g/mol
Exact Mass492.22
IUPAC Namemethyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(O)CC(O)[C@@H]1CCC(O)CSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H35F3O5S/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h6-8,13,17,19-22,28-30H,2-5,9-12,14-15H2,1H3/t17?,19?,20-,21?,22?/m1/s1
InChIKeySCFFQDZDPPFEDM-SXBVOYEGSA-N
XLogP4.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
Methyl 7-[3,5-dihydroxy-2-[3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
CID 9847726
Methyl 7-[2-[5-(2,4-difluorophenyl)-3-hydroxypentyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 9933041
Methyl 7-[3,5-dihydroxy-2-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
CID 9956550
7-((1R,2R,3R,5S)-2-((R)-4-(2-fluorophenylthio)-3-hydroxybutyl)-3,5-dihydroxy cyclopentyl)heptanoic acid
CID 45380613
Methyl 7-(2-{4-[(2-fluorophenyl)sulfanyl]-3-hydroxybutyl}-3,5-dihydroxycyclopentyl)heptanoate
CID 53393957
7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-[(4-fluorophenyl)methyl]heptanoic acid
CID 53677829
Methyl 7-[3,5-dihydroxy-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
CID 53680147

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate (CID 54298117) is methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(O)CC(O)[C@@H]1CCC(O)CSc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate?
The InChIKey is SCFFQDZDPPFEDM-SXBVOYEGSA-N. The full InChI is InChI=1S/C24H35F3O5S/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h6-8,13,17,19-22,28-30H,2-5,9-12,14-15H2,1H3/t17?,19?,20-,21?,22?/m1/s1.
What are the key properties of methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate?
methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate has a molecular weight of 492.60 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate is sourced from PubChem (CID 54298117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).