methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate

C27H38O7S — CID 12050782

IUPACmethyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(=O)[C@@H]1CCC(CSc1ccccc1)OC(C)=O
InChIInChI=1S/C27H38O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-24,26H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,26+/m1/s1
InChIKeyWPQLJWJDCUGEGW-PAIDXFJGSA-N
MW506.66 g/mol
LogP5.14
Rot. Bonds15

About methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate (PubChem CID 12050782) has the molecular formula C27H38O7S and a molecular weight of 506.66 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate
PubChem CID12050782
Molecular FormulaC27H38O7S
Molecular Weight506.66 g/mol
Exact Mass506.23
IUPAC Namemethyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(=O)[C@@H]1CCC(CSc1ccccc1)OC(C)=O
InChIInChI=1S/C27H38O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-24,26H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,26+/m1/s1
InChIKeyWPQLJWJDCUGEGW-PAIDXFJGSA-N
XLogP5.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
methyl 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]-5-oxocyclopentyl]heptanoate
CID 53956178
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 54394209
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
methyl 7-[(3R)-2-[3-butoxy-4-(2-fluorophenyl)sulfanylbutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945656
methyl 7-[(3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945657
7-[(3R)-2-[4-(2-fluorophenyl)sulfanyl-3-methoxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 141945661
methyl 7-[(2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]-5-oxocyclopentyl]heptanoate
CID 141945830
methyl 7-[(2R,3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945835
methyl 7-[(2R,3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 141945854
6-Cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728733

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate (CID 12050782) is methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](OC(C)=O)CC(=O)[C@@H]1CCC(CSc1ccccc1)OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate?
The InChIKey is WPQLJWJDCUGEGW-PAIDXFJGSA-N. The full InChI is InChI=1S/C27H38O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-24,26H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,26+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate has a molecular weight of 506.66 g/mol, XLogP of 5.14, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-oxocyclopentyl]heptanoate is sourced from PubChem (CID 12050782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).