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

C32H36O6S — CID 54682296

IUPAC5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C32H36O6S/c1-21-18-28(25(19-26(21)34)31(2,3)4)39-29-27(35)20-32(38-30(29)36,15-14-22-8-6-5-7-9-22)23-10-12-24(13-11-23)37-17-16-33/h5-13,18-19,33-35H,14-17,20H2,1-4H3
InChIKeyUDBLWDPAGHORMU-UHFFFAOYSA-N
MW548.70 g/mol
LogP6.71
Rot. Bonds9

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

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54682296) has the molecular formula C32H36O6S and a molecular weight of 548.70 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54682296
Molecular FormulaC32H36O6S
Molecular Weight548.70 g/mol
Exact Mass548.22
IUPAC Name5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1O
InChIInChI=1S/C32H36O6S/c1-21-18-28(25(19-26(21)34)31(2,3)4)39-29-27(35)20-32(38-30(29)36,15-14-22-8-6-5-7-9-22)23-10-12-24(13-11-23)37-17-16-33/h5-13,18-19,33-35H,14-17,20H2,1-4H3
InChIKeyUDBLWDPAGHORMU-UHFFFAOYSA-N
XLogP6.71
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2-tert-butyl-4-hydroxy-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-4-hydroxy-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-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one (CID 54682296) is 5-(2-tert-butyl-4-hydroxy-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-4-hydroxy-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-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(c3ccc(OCCO)cc3)OC2=O)c(C(C)(C)C)cc1O.
What is the InChIKey of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is UDBLWDPAGHORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O6S/c1-21-18-28(25(19-26(21)34)31(2,3)4)39-29-27(35)20-32(38-30(29)36,15-14-22-8-6-5-7-9-22)23-10-12-24(13-11-23)37-17-16-33/h5-13,18-19,33-35H,14-17,20H2,1-4H3.
What are the key properties of 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 548.70 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54682296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).