(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one

C17H20O5 — CID 98269638

IUPAC(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,14-16,20,22H,8H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeySABJRAZCMVQGKK-YYIAUSFCSA-N
MW304.34 g/mol
LogP1.61
Rot. Bonds3

About (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one

(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one (PubChem CID 98269638) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
PubChem CID98269638
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,14-16,20,22H,8H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeySABJRAZCMVQGKK-YYIAUSFCSA-N
XLogP1.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
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 (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one (CID 98269638) is (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one is CC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
The InChIKey is SABJRAZCMVQGKK-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,14-16,20,22H,8H2,1-3H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one has a molecular weight of 304.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 98269638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).