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

C31H34O6S — CID 54381693

IUPAC3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(c3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C31H34O6S/c1-19-15-27(25(30(2,3)4)16-21(19)18-32)38-28-26(35)17-31(37-29(28)36,22-7-11-24(34)12-8-22)14-13-20-5-9-23(33)10-6-20/h5-12,15-16,28,32-34H,13-14,17-18H2,1-4H3
InChIKeyVAJDMQCUSSHYKN-UHFFFAOYSA-N
MW534.67 g/mol
LogP5.70
Rot. Bonds7

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

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 54381693) has the molecular formula C31H34O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID54381693
Molecular FormulaC31H34O6S
Molecular Weight534.67 g/mol
Exact Mass534.21
IUPAC Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(c3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C31H34O6S/c1-19-15-27(25(30(2,3)4)16-21(19)18-32)38-28-26(35)17-31(37-29(28)36,22-7-11-24(34)12-8-22)14-13-20-5-9-23(33)10-6-20/h5-12,15-16,28,32-34H,13-14,17-18H2,1-4H3
InChIKeyVAJDMQCUSSHYKN-UHFFFAOYSA-N
XLogP5.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 54381693) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(c3ccc(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-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is VAJDMQCUSSHYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O6S/c1-19-15-27(25(30(2,3)4)16-21(19)18-32)38-28-26(35)17-31(37-29(28)36,22-7-11-24(34)12-8-22)14-13-20-5-9-23(33)10-6-20/h5-12,15-16,28,32-34H,13-14,17-18H2,1-4H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 534.67 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 54381693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).