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

C32H36O5S — CID 54687991

IUPAC5-[2-tert-butyl-4-(2-hydroxyethoxy)-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)cc1OCCO
InChIInChI=1S/C32H36O5S/c1-22-19-28(25(31(2,3)4)20-27(22)36-18-17-33)38-29-26(34)21-32(37-30(29)35,24-13-9-6-10-14-24)16-15-23-11-7-5-8-12-23/h5-14,19-20,33-34H,15-18,21H2,1-4H3
InChIKeyQRKWQCOYAKDIIZ-UHFFFAOYSA-N
MW532.70 g/mol
LogP7.00
Rot. Bonds9

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

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54687991) has the molecular formula C32H36O5S and a molecular weight of 532.70 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54687991
Molecular FormulaC32H36O5S
Molecular Weight532.70 g/mol
Exact Mass532.23
IUPAC Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-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)cc1OCCO
InChIInChI=1S/C32H36O5S/c1-22-19-28(25(31(2,3)4)20-27(22)36-18-17-33)38-29-26(34)21-32(37-30(29)35,24-13-9-6-10-14-24)16-15-23-11-7-5-8-12-23/h5-14,19-20,33-34H,15-18,21H2,1-4H3
InChIKeyQRKWQCOYAKDIIZ-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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54687991) is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-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)cc1OCCO.
What is the InChIKey of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is QRKWQCOYAKDIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5S/c1-22-19-28(25(31(2,3)4)20-27(22)36-18-17-33)38-29-26(34)21-32(37-30(29)35,24-13-9-6-10-14-24)16-15-23-11-7-5-8-12-23/h5-14,19-20,33-34H,15-18,21H2,1-4H3.
What are the key properties of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-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-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54687991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).