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

C34H40O7S — CID 54682289

IUPAC5-[2-tert-butyl-4-(2-hydroxyethoxy)-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)cc1OCCO
InChIInChI=1S/C34H40O7S/c1-23-20-30(27(33(2,3)4)21-29(23)40-19-17-36)42-31-28(37)22-34(41-32(31)38,15-14-24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-18-16-35/h5-13,20-21,35-37H,14-19,22H2,1-4H3
InChIKeyZSTDXHSSUJYLQK-UHFFFAOYSA-N
MW592.75 g/mol
LogP6.37
Rot. Bonds12

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

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54682289) has the molecular formula C34H40O7S and a molecular weight of 592.75 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54682289
Molecular FormulaC34H40O7S
Molecular Weight592.75 g/mol
Exact Mass592.25
IUPAC Name5-[2-tert-butyl-4-(2-hydroxyethoxy)-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)cc1OCCO
InChIInChI=1S/C34H40O7S/c1-23-20-30(27(33(2,3)4)21-29(23)40-19-17-36)42-31-28(37)22-34(41-32(31)38,15-14-24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-18-16-35/h5-13,20-21,35-37H,14-19,22H2,1-4H3
InChIKeyZSTDXHSSUJYLQK-UHFFFAOYSA-N
XLogP6.37
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[4-(2-hydroxyethoxy)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-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one (CID 54682289) is 5-[2-tert-butyl-4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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)cc1OCCO.
What is the InChIKey of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is ZSTDXHSSUJYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O7S/c1-23-20-30(27(33(2,3)4)21-29(23)40-19-17-36)42-31-28(37)22-34(41-32(31)38,15-14-24-8-6-5-7-9-24)25-10-12-26(13-11-25)39-18-16-35/h5-13,20-21,35-37H,14-19,22H2,1-4H3.
What are the key properties of 5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one?
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 592.75 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54682289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).