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

C28H34O5S — CID 91895581

IUPAC3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H34O5S/c1-17-13-24(22(27(2,3)4)14-19(17)16-29)34-25-23(31)15-28(20-7-8-20,33-26(25)32)12-11-18-5-9-21(30)10-6-18/h5-6,9-10,13-14,20,25,29-30H,7-8,11-12,15-16H2,1-4H3
InChIKeyJKLBHYWSJIBQFG-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.25
Rot. Bonds7

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

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91895581) has the molecular formula C28H34O5S and a molecular weight of 482.64 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID91895581
Molecular FormulaC28H34O5S
Molecular Weight482.64 g/mol
Exact Mass482.21
IUPAC Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H34O5S/c1-17-13-24(22(27(2,3)4)14-19(17)16-29)34-25-23(31)15-28(20-7-8-20,33-26(25)32)12-11-18-5-9-21(30)10-6-18/h5-6,9-10,13-14,20,25,29-30H,7-8,11-12,15-16H2,1-4H3
InChIKeyJKLBHYWSJIBQFG-UHFFFAOYSA-N
XLogP5.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 91895581) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-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-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is JKLBHYWSJIBQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5S/c1-17-13-24(22(27(2,3)4)14-19(17)16-29)34-25-23(31)15-28(20-7-8-20,33-26(25)32)12-11-18-5-9-21(30)10-6-18/h5-6,9-10,13-14,20,25,29-30H,7-8,11-12,15-16H2,1-4H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 482.64 g/mol, XLogP of 5.25, 7 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-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91895581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).