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

C26H32O5S — CID 54362581

IUPAC3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H32O5S/c1-16-12-22(20(25(2,3)4)13-18(16)15-27)32-23-21(29)14-26(5,31-24(23)30)11-10-17-6-8-19(28)9-7-17/h6-9,12-13,23,27-28H,10-11,14-15H2,1-5H3
InChIKeyUNNNJTUYDIXYMX-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.86
Rot. Bonds6

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

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione (PubChem CID 54362581) has the molecular formula C26H32O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione
PubChem CID54362581
Molecular FormulaC26H32O5S
Molecular Weight456.60 g/mol
Exact Mass456.20
IUPAC Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H32O5S/c1-16-12-22(20(25(2,3)4)13-18(16)15-27)32-23-21(29)14-26(5,31-24(23)30)11-10-17-6-8-19(28)9-7-17/h6-9,12-13,23,27-28H,10-11,14-15H2,1-5H3
InChIKeyUNNNJTUYDIXYMX-UHFFFAOYSA-N
XLogP4.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione (CID 54362581) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione.
What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione is Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
The InChIKey is UNNNJTUYDIXYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5S/c1-16-12-22(20(25(2,3)4)13-18(16)15-27)32-23-21(29)14-26(5,31-24(23)30)11-10-17-6-8-19(28)9-7-17/h6-9,12-13,23,27-28H,10-11,14-15H2,1-5H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione has a molecular weight of 456.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-methyloxane-2,4-dione is sourced from PubChem (CID 54362581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).