methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate

C24H34O4S — CID 54303803

IUPACmethyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C(CCC(O)CSc2ccccc2C)CCC1=O
InChIInChI=1S/C24H34O4S/c1-18-9-7-8-11-23(18)29-17-20(25)15-13-19-14-16-22(26)21(19)10-5-3-4-6-12-24(27)28-2/h7-9,11,20,25H,3-6,10,12-17H2,1-2H3
InChIKeySGBNLAYWECWQSN-UHFFFAOYSA-N
MW418.60 g/mol
LogP5.40
Rot. Bonds13

About methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate

methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 54303803) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate
PubChem CID54303803
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Namemethyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C(CCC(O)CSc2ccccc2C)CCC1=O
InChIInChI=1S/C24H34O4S/c1-18-9-7-8-11-23(18)29-17-20(25)15-13-19-14-16-22(26)21(19)10-5-3-4-6-12-24(27)28-2/h7-9,11,20,25H,3-6,10,12-17H2,1-2H3
InChIKeySGBNLAYWECWQSN-UHFFFAOYSA-N
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate (CID 54303803) is methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=C(CCC(O)CSc2ccccc2C)CCC1=O.
What is the InChIKey of methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is SGBNLAYWECWQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4S/c1-18-9-7-8-11-23(18)29-17-20(25)15-13-19-14-16-22(26)21(19)10-5-3-4-6-12-24(27)28-2/h7-9,11,20,25H,3-6,10,12-17H2,1-2H3.
What are the key properties of methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 418.60 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[3-hydroxy-4-(2-methylphenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 54303803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).