5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one

C29H36O6S — CID 54688088

IUPAC5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1OCCO
InChIInChI=1S/C29H36O6S/c1-18-15-25(22(28(2,3)4)16-24(18)34-14-13-30)36-26-23(32)17-29(20-7-8-20,35-27(26)33)12-11-19-5-9-21(31)10-6-19/h5-6,9-10,15-16,20,30-32H,7-8,11-14,17H2,1-4H3
InChIKeyFPKXLHCMBMAMSB-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.96
Rot. Bonds9

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

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54688088) has the molecular formula C29H36O6S and a molecular weight of 512.67 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54688088
Molecular FormulaC29H36O6S
Molecular Weight512.67 g/mol
Exact Mass512.22
IUPAC Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1OCCO
InChIInChI=1S/C29H36O6S/c1-18-15-25(22(28(2,3)4)16-24(18)34-14-13-30)36-26-23(32)17-29(20-7-8-20,35-27(26)33)12-11-19-5-9-21(31)10-6-19/h5-6,9-10,15-16,20,30-32H,7-8,11-14,17H2,1-4H3
InChIKeyFPKXLHCMBMAMSB-UHFFFAOYSA-N
XLogP5.96
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one (CID 54688088) is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1OCCO.
What is the InChIKey of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is FPKXLHCMBMAMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6S/c1-18-15-25(22(28(2,3)4)16-24(18)34-14-13-30)36-26-23(32)17-29(20-7-8-20,35-27(26)33)12-11-19-5-9-21(31)10-6-19/h5-6,9-10,15-16,20,30-32H,7-8,11-14,17H2,1-4H3.
What are the key properties of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one?
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 512.67 g/mol, XLogP of 5.96, 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-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54688088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).