5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one

C32H36O5S — CID 54682310

IUPAC5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1ccc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c1
InChIInChI=1S/C32H36O5S/c1-22-10-15-26(31(2,3)4)28(20-22)38-29-27(34)21-32(37-30(29)35,17-16-23-8-6-5-7-9-23)24-11-13-25(14-12-24)36-19-18-33/h5-15,20,33-34H,16-19,21H2,1-4H3
InChIKeyDPIZCFCWCXWPKE-UHFFFAOYSA-N
MW532.70 g/mol
LogP7.00
Rot. Bonds9

About 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one

5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54682310) has the molecular formula C32H36O5S and a molecular weight of 532.70 g/mol. Its IUPAC name is 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54682310
Molecular FormulaC32H36O5S
Molecular Weight532.70 g/mol
Exact Mass532.23
IUPAC Name5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1ccc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c1
InChIInChI=1S/C32H36O5S/c1-22-10-15-26(31(2,3)4)28(20-22)38-29-27(34)21-32(37-30(29)35,17-16-23-8-6-5-7-9-23)24-11-13-25(14-12-24)36-19-18-33/h5-15,20,33-34H,16-19,21H2,1-4H3
InChIKeyDPIZCFCWCXWPKE-UHFFFAOYSA-N
XLogP7.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one (CID 54682310) is 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one is Cc1ccc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c1.
What is the InChIKey of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is DPIZCFCWCXWPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5S/c1-22-10-15-26(31(2,3)4)28(20-22)38-29-27(34)21-32(37-30(29)35,17-16-23-8-6-5-7-9-23)24-11-13-25(14-12-24)36-19-18-33/h5-15,20,33-34H,16-19,21H2,1-4H3.
What are the key properties of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 532.70 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54682310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).