3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione

C26H38O5S — CID 54509469

IUPAC3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCC3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H38O5S/c1-16(2)26(10-9-19-8-7-11-30-19)14-21(28)23(24(29)31-26)32-22-12-17(3)18(15-27)13-20(22)25(4,5)6/h12-13,16,19,23,27H,7-11,14-15H2,1-6H3
InChIKeyYICCCXVPISCFGW-UHFFFAOYSA-N
MW462.65 g/mol
LogP5.12
Rot. Bonds7

About 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54509469) has the molecular formula C26H38O5S and a molecular weight of 462.65 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54509469
Molecular FormulaC26H38O5S
Molecular Weight462.65 g/mol
Exact Mass462.24
IUPAC Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCC3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H38O5S/c1-16(2)26(10-9-19-8-7-11-30-19)14-21(28)23(24(29)31-26)32-22-12-17(3)18(15-27)13-20(22)25(4,5)6/h12-13,16,19,23,27H,7-11,14-15H2,1-6H3
InChIKeyYICCCXVPISCFGW-UHFFFAOYSA-N
XLogP5.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54677006
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54713183
1-(2-tert-butylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976956
4,6-dimethyl-2-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-1H-pyridine-3-carboxamide
CID 95906136
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
2-(oxolan-2-yl)ethanol;propan-2-one
CID 70356947
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
4-tert-butyl-1-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 65161890
4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
CID 114966118
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54509469) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCC3CCCO3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is YICCCXVPISCFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5S/c1-16(2)26(10-9-19-8-7-11-30-19)14-21(28)23(24(29)31-26)32-22-12-17(3)18(15-27)13-20(22)25(4,5)6/h12-13,16,19,23,27H,7-11,14-15H2,1-6H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 462.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 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-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).