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

C29H38O6S — CID 54682305

IUPAC5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OCCO
InChIInChI=1S/C29H38O6S/c1-18(2)29(12-11-20-7-9-21(31)10-8-20)17-23(32)26(27(33)35-29)36-25-15-19(3)24(34-14-13-30)16-22(25)28(4,5)6/h7-10,15-16,18,30-32H,11-14,17H2,1-6H3
InChIKeyZYVPQMFWSOQLEI-UHFFFAOYSA-N
MW514.68 g/mol
LogP6.21
Rot. Bonds9

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

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54682305) has the molecular formula C29H38O6S and a molecular weight of 514.68 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54682305
Molecular FormulaC29H38O6S
Molecular Weight514.68 g/mol
Exact Mass514.24
IUPAC Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OCCO
InChIInChI=1S/C29H38O6S/c1-18(2)29(12-11-20-7-9-21(31)10-8-20)17-23(32)26(27(33)35-29)36-25-15-19(3)24(34-14-13-30)16-22(25)28(4,5)6/h7-10,15-16,18,30-32H,11-14,17H2,1-6H3
InChIKeyZYVPQMFWSOQLEI-UHFFFAOYSA-N
XLogP6.21
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.21
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-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54682305) is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)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-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is ZYVPQMFWSOQLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6S/c1-18(2)29(12-11-20-7-9-21(31)10-8-20)17-23(32)26(27(33)35-29)36-25-15-19(3)24(34-14-13-30)16-22(25)28(4,5)6/h7-10,15-16,18,30-32H,11-14,17H2,1-6H3.
What are the key properties of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 514.68 g/mol, XLogP of 6.21, 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-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54682305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).