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

C29H38O7S — CID 54682302

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

5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one (PubChem CID 54682302) has the molecular formula C29H38O7S and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
• PubChem CID: 54682302
• Molecular Formula: C29H38O7S
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.23
• IUPAC Name: 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one
• SMILES: COCOCCOc1cc(C(C)(C)C)c(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)cc1C
• InChI: InChI=1S/C29H38O7S/c1-19-15-25(22(28(2,3)4)16-24(19)35-14-13-34-18-33-6)37-26-23(31)17-29(5,36-27(26)32)12-11-20-7-9-21(30)10-8-20/h7-10,15-16,30-31H,11-14,17-18H2,1-6H3
• InChIKey: NEJCNWYKHBJIJF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?

The IUPAC name of 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one (CID 54682302) is 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one.

What is the SMILES notation for 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?

The canonical SMILES for 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one is COCOCCOc1cc(C(C)(C)C)c(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)cc1C.

What is the InChIKey of 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?

The InChIKey is NEJCNWYKHBJIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O7S/c1-19-15-25(22(28(2,3)4)16-24(19)35-14-13-34-18-33-6)37-26-23(31)17-29(5,36-27(26)32)12-11-20-7-9-21(30)10-8-20/h7-10,15-16,30-31H,11-14,17-18H2,1-6H3.

What are the key properties of 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one?

5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one has a molecular weight of 530.68 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-4-[2-(methoxymethoxy)ethoxy]-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 54682302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).