methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate

C28H36O3S2 — CID 134905371

IUPACmethyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(=O)CC[C@H]1C(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C28H36O3S2/c1-20-10-14-22(15-11-20)32-28(33-23-16-12-21(2)13-17-23)25-18-19-26(29)24(25)8-6-4-5-7-9-27(30)31-3/h10-17,24-25,28H,4-9,18-19H2,1-3H3/t24-,25+/m0/s1
InChIKeyDBRLSIMZMSZQNV-LOSJGSFVSA-N
MW484.73 g/mol
LogP7.62
Rot. Bonds12

About methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate (PubChem CID 134905371) has the molecular formula C28H36O3S2 and a molecular weight of 484.73 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate
PubChem CID134905371
Molecular FormulaC28H36O3S2
Molecular Weight484.73 g/mol
Exact Mass484.21
IUPAC Namemethyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1C(=O)CC[C@H]1C(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C28H36O3S2/c1-20-10-14-22(15-11-20)32-28(33-23-16-12-21(2)13-17-23)25-18-19-26(29)24(25)8-6-4-5-7-9-27(30)31-3/h10-17,24-25,28H,4-9,18-19H2,1-3H3/t24-,25+/m0/s1
InChIKeyDBRLSIMZMSZQNV-LOSJGSFVSA-N
XLogP7.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate (CID 134905371) is methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1C(=O)CC[C@H]1C(Sc1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is DBRLSIMZMSZQNV-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H36O3S2/c1-20-10-14-22(15-11-20)32-28(33-23-16-12-21(2)13-17-23)25-18-19-26(29)24(25)8-6-4-5-7-9-27(30)31-3/h10-17,24-25,28H,4-9,18-19H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 484.73 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 134905371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).