2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid

C31H32O4S — CID 142677329

IUPAC2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid
SMILESCc1ccc(C(C)C)c(SC2=C(CC(=O)O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C31H32O4S/c1-21(2)26-15-14-22(3)18-27(26)36-29-24(19-28(32)33)20-31(35-30(29)34,25-12-8-5-9-13-25)17-16-23-10-6-4-7-11-23/h4-15,18,21H,16-17,19-20H2,1-3H3,(H,32,33)
InChIKeyXXXFHKLKFZFOKC-UHFFFAOYSA-N
MW500.66 g/mol
LogP7.41
Rot. Bonds9

About 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid

2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid (PubChem CID 142677329) has the molecular formula C31H32O4S and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid
PubChem CID142677329
Molecular FormulaC31H32O4S
Molecular Weight500.66 g/mol
Exact Mass500.20
IUPAC Name2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid
SMILESCc1ccc(C(C)C)c(SC2=C(CC(=O)O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C31H32O4S/c1-21(2)26-15-14-22(3)18-27(26)36-29-24(19-28(32)33)20-31(35-30(29)34,25-12-8-5-9-13-25)17-16-23-10-6-4-7-11-23/h4-15,18,21H,16-17,19-20H2,1-3H3,(H,32,33)
InChIKeyXXXFHKLKFZFOKC-UHFFFAOYSA-N
XLogP7.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid?
The IUPAC name of 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid (CID 142677329) is 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid?
The canonical SMILES for 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid is Cc1ccc(C(C)C)c(SC2=C(CC(=O)O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid?
The InChIKey is XXXFHKLKFZFOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4S/c1-21(2)26-15-14-22(3)18-27(26)36-29-24(19-28(32)33)20-31(35-30(29)34,25-12-8-5-9-13-25)17-16-23-10-6-4-7-11-23/h4-15,18,21H,16-17,19-20H2,1-3H3,(H,32,33).
What are the key properties of 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid?
2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid has a molecular weight of 500.66 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid is sourced from PubChem (CID 142677329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).