(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one

C21H28O4 — CID 99736150

IUPAC(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28O4/c1-12(22)17-16(24)11-21(6,25)19(13(2)23)18(17)14-7-9-15(10-8-14)20(3,4)5/h7-10,17-19,25H,11H2,1-6H3/t17-,18+,19-,21+/m0/s1
InChIKeyIPZBFSLCUPKIIU-YOUFYPILSA-N
MW344.45 g/mol
LogP3.20
Rot. Bonds3

About (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one

(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 99736150) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID99736150
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28O4/c1-12(22)17-16(24)11-21(6,25)19(13(2)23)18(17)14-7-9-15(10-8-14)20(3,4)5/h7-10,17-19,25H,11H2,1-6H3/t17-,18+,19-,21+/m0/s1
InChIKeyIPZBFSLCUPKIIU-YOUFYPILSA-N
XLogP3.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 99736150) is (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is IPZBFSLCUPKIIU-YOUFYPILSA-N. The full InChI is InChI=1S/C21H28O4/c1-12(22)17-16(24)11-21(6,25)19(13(2)23)18(17)14-7-9-15(10-8-14)20(3,4)5/h7-10,17-19,25H,11H2,1-6H3/t17-,18+,19-,21+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 344.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 99736150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).