5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane

C32H46O5S — CID 142828076

About 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane (PubChem CID 142828076) has the molecular formula C32H46O5S and a molecular weight of 542.78 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane
• PubChem CID: 142828076
• Molecular Formula: C32H46O5S
• Molecular Weight: 542.78 g/mol
• Exact Mass: 542.31
• IUPAC Name: 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane
• SMILES: C1CCCC1.CC.Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO
• InChI: InChI=1S/C25H30O5S.C5H10.C2H6/c1-15-11-22(20(25(2,3)4)12-17(15)14-26)31-23-21(28)13-19(30-24(23)29)10-7-16-5-8-18(27)9-6-16;1-2-4-5-3-1;1-2/h5-6,8-9,11-12,19,26-28H,7,10,13-14H2,1-4H3;1-5H2;1-2H3
• InChIKey: BJZQFXOEMPEJOL-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.78
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane?

The IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane (CID 142828076) is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane.

What is the SMILES notation for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane?

The canonical SMILES for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane is C1CCCC1.CC.Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO.

What is the InChIKey of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane?

The InChIKey is BJZQFXOEMPEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S.C5H10.C2H6/c1-15-11-22(20(25(2,3)4)12-17(15)14-26)31-23-21(28)13-19(30-24(23)29)10-7-16-5-8-18(27)9-6-16;1-2-4-5-3-1;1-2/h5-6,8-9,11-12,19,26-28H,7,10,13-14H2,1-4H3;1-5H2;1-2H3.

What are the key properties of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane?

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane has a molecular weight of 542.78 g/mol, XLogP of 8.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one;cyclopentane;ethane is sourced from PubChem (CID 142828076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).