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

C30H38O4S — CID 90947507

IUPAC3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c1
InChIInChI=1S/C30H38O4S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h10-15,18,22,27,31H,5-9,16-17,19H2,1-4H3
InChIKeyXKCUJWNHYNXAMU-UHFFFAOYSA-N
MW494.70 g/mol
LogP6.93
Rot. Bonds6

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

3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 90947507) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID90947507
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c1
InChIInChI=1S/C30H38O4S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h10-15,18,22,27,31H,5-9,16-17,19H2,1-4H3
InChIKeyXKCUJWNHYNXAMU-UHFFFAOYSA-N
XLogP6.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 90947507) is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is XKCUJWNHYNXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h10-15,18,22,27,31H,5-9,16-17,19H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 494.70 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90947507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).