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

C31H34O4S — CID 54682288

IUPAC5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C31H34O4S/c1-21-17-27(25(30(2,3)4)18-23(21)20-32)36-28-26(33)19-31(35-29(28)34,24-13-9-6-10-14-24)16-15-22-11-7-5-8-12-22/h5-14,17-18,32-33H,15-16,19-20H2,1-4H3
InChIKeyIVAQVNGJHLSQPY-UHFFFAOYSA-N
MW502.68 g/mol
LogP7.12
Rot. Bonds7

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

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54682288) has the molecular formula C31H34O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54682288
Molecular FormulaC31H34O4S
Molecular Weight502.68 g/mol
Exact Mass502.22
IUPAC Name5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C31H34O4S/c1-21-17-27(25(30(2,3)4)18-23(21)20-32)36-28-26(33)19-31(35-29(28)34,24-13-9-6-10-14-24)16-15-22-11-7-5-8-12-22/h5-14,17-18,32-33H,15-16,19-20H2,1-4H3
InChIKeyIVAQVNGJHLSQPY-UHFFFAOYSA-N
XLogP7.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54682288) is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is IVAQVNGJHLSQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4S/c1-21-17-27(25(30(2,3)4)18-23(21)20-32)36-28-26(33)19-31(35-29(28)34,24-13-9-6-10-14-24)16-15-22-11-7-5-8-12-22/h5-14,17-18,32-33H,15-16,19-20H2,1-4H3.
What are the key properties of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 502.68 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54682288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).