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

C33H44O5S — CID 100971276

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

(2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 100971276) has the molecular formula C33H44O5S and a molecular weight of 552.78 g/mol. Its IUPAC name is (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

• Compound Name: (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
• PubChem CID: 100971276
• Molecular Formula: C33H44O5S
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.29
• IUPAC Name: (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
• SMILES: Cc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1C(=O)CC(C)(C)C
• InChI: InChI=1S/C33H44O5S/c1-20(2)33(15-14-22-10-12-23(34)13-11-22)19-27(36)29(30(37)38-33)39-28-16-21(3)24(17-25(28)32(7,8)9)26(35)18-31(4,5)6/h10-13,16-17,20,34,36H,14-15,18-19H2,1-9H3/t33-/m0/s1
• InChIKey: LOLZEAZNUSHKSF-XIFFEERXSA-N
• XLogP: 8.45
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?

The IUPAC name of (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 100971276) is (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

What is the SMILES notation for (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?

The canonical SMILES for (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1C(=O)CC(C)(C)C.

What is the InChIKey of (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?

The InChIKey is LOLZEAZNUSHKSF-XIFFEERXSA-N. The full InChI is InChI=1S/C33H44O5S/c1-20(2)33(15-14-22-10-12-23(34)13-11-22)19-27(36)29(30(37)38-33)39-28-16-21(3)24(17-25(28)32(7,8)9)26(35)18-31(4,5)6/h10-13,16-17,20,34,36H,14-15,18-19H2,1-9H3/t33-/m0/s1.

What are the key properties of (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?

(2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 552.78 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 100971276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).