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

C27H35NO4S — CID 100971234

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

(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one (PubChem CID 100971234) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one.

Molecular Properties

• Compound Name: (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
• PubChem CID: 100971234
• Molecular Formula: C27H35NO4S
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.23
• IUPAC Name: (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
• SMILES: CCC[C@]1(CCc2ccc(O)cc2)CC(O)=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C27H35NO4S/c1-6-12-27(13-11-18-7-9-19(29)10-8-18)16-22(30)24(25(31)32-27)33-23-14-17(2)21(28)15-20(23)26(3,4)5/h7-10,14-15,29-30H,6,11-13,16,28H2,1-5H3/t27-/m0/s1
• InChIKey: SRWXYAOQGMXJLW-MHZLTWQESA-N
• XLogP: 6.56
• TPSA: 92.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one (CID 100971234) is (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one.

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

The canonical SMILES for (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one is CCC[C@]1(CCc2ccc(O)cc2)CC(O)=C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1.

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

The InChIKey is SRWXYAOQGMXJLW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35NO4S/c1-6-12-27(13-11-18-7-9-19(29)10-8-18)16-22(30)24(25(31)32-27)33-23-14-17(2)21(28)15-20(23)26(3,4)5/h7-10,14-15,29-30H,6,11-13,16,28H2,1-5H3/t27-/m0/s1.

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

(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one has a molecular weight of 469.65 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 100971234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).