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

C27H32O4S — CID 91895575

IUPAC3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c1
InChIInChI=1S/C27H32O4S/c1-17-5-12-21(26(2,3)4)23(15-17)32-24-22(29)16-27(19-8-9-19,31-25(24)30)14-13-18-6-10-20(28)11-7-18/h5-7,10-12,15,19,24,28H,8-9,13-14,16H2,1-4H3
InChIKeyBUEHASAXFVGSSK-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.76
Rot. Bonds6

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

3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91895575) has the molecular formula C27H32O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID91895575
Molecular FormulaC27H32O4S
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c1
InChIInChI=1S/C27H32O4S/c1-17-5-12-21(26(2,3)4)23(15-17)32-24-22(29)16-27(19-8-9-19,31-25(24)30)14-13-18-6-10-20(28)11-7-18/h5-7,10-12,15,19,24,28H,8-9,13-14,16H2,1-4H3
InChIKeyBUEHASAXFVGSSK-UHFFFAOYSA-N
XLogP5.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.76
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-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 91895575) is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is BUEHASAXFVGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4S/c1-17-5-12-21(26(2,3)4)23(15-17)32-24-22(29)16-27(19-8-9-19,31-25(24)30)14-13-18-6-10-20(28)11-7-18/h5-7,10-12,15,19,24,28H,8-9,13-14,16H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 452.62 g/mol, XLogP of 5.76, 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-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91895575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).