methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate

C23H36O5S — CID 15885560

IUPACmethyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H36O5S/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h4-6,9-10,17,19-22,24-26H,2-3,7-8,11-16H2,1H3/t17?,19?,20-,21+,22-/m1/s1
InChIKeyCVQCOFJXLUFZDE-PILWYADHSA-N
MW424.60 g/mol
LogP3.79
Rot. Bonds13

About methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate

methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (PubChem CID 15885560) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
PubChem CID15885560
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Namemethyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H36O5S/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h4-6,9-10,17,19-22,24-26H,2-3,7-8,11-16H2,1H3/t17?,19?,20-,21+,22-/m1/s1
InChIKeyCVQCOFJXLUFZDE-PILWYADHSA-N
XLogP3.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.79
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,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]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-{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
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 10895968
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
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 45380609

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (CID 15885560) is methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is COC(=O)CCCCCCC1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The InChIKey is CVQCOFJXLUFZDE-PILWYADHSA-N. The full InChI is InChI=1S/C23H36O5S/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h4-6,9-10,17,19-22,24-26H,2-3,7-8,11-16H2,1H3/t17?,19?,20-,21+,22-/m1/s1.
What are the key properties of methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate has a molecular weight of 424.60 g/mol, XLogP of 3.79, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is sourced from PubChem (CID 15885560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).