3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione

C31H42O6S — CID 91895585

About 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione

3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione (PubChem CID 91895585) has the molecular formula C31H42O6S and a molecular weight of 542.74 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione
• PubChem CID: 91895585
• Molecular Formula: C31H42O6S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.27
• IUPAC Name: 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione
• SMILES: CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C31H42O6S/c1-6-7-8-14-31(15-13-22-9-11-23(33)12-10-22)20-25(34)28(29(35)37-31)38-27-18-21(2)26(36-17-16-32)19-24(27)30(3,4)5/h9-12,18-19,28,32-33H,6-8,13-17,20H2,1-5H3
• InChIKey: ATCMWKZVYSEIBM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione?

The IUPAC name of 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione (CID 91895585) is 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione.

What is the SMILES notation for 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione?

The canonical SMILES for 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione is CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1.

What is the InChIKey of 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione?

The InChIKey is ATCMWKZVYSEIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6S/c1-6-7-8-14-31(15-13-22-9-11-23(33)12-10-22)20-25(34)28(29(35)37-31)38-27-18-21(2)26(36-17-16-32)19-24(27)30(3,4)5/h9-12,18-19,28,32-33H,6-8,13-17,20H2,1-5H3.

What are the key properties of 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione?

3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione has a molecular weight of 542.74 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione is sourced from PubChem (CID 91895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).