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

C18H22O6 — CID 92640681

IUPAC(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
SMILESCOc1cc([C@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)ccc1O
InChIInChI=1S/C18H22O6/c1-9(19)15-13(22)8-18(3,23)17(10(2)20)16(15)11-5-6-12(21)14(7-11)24-4/h5-7,15-17,21,23H,8H2,1-4H3/t15-,16+,17-,18-/m1/s1
InChIKeyNKAAALBAEMIJHC-XMTFNYHQSA-N
MW334.37 g/mol
LogP1.62
Rot. Bonds4

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

(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one (PubChem CID 92640681) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
PubChem CID92640681
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
SMILESCOc1cc([C@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)ccc1O
InChIInChI=1S/C18H22O6/c1-9(19)15-13(22)8-18(3,23)17(10(2)20)16(15)11-5-6-12(21)14(7-11)24-4/h5-7,15-17,21,23H,8H2,1-4H3/t15-,16+,17-,18-/m1/s1
InChIKeyNKAAALBAEMIJHC-XMTFNYHQSA-N
XLogP1.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one with MolForge

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Related Compounds

diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124711480
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
CID 124720213
ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2888889
2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 2868444
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3113100
dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 42563978

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one (CID 92640681) is (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one is COc1cc([C@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@@H]2C(C)=O)ccc1O.
What is the InChIKey of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one?
The InChIKey is NKAAALBAEMIJHC-XMTFNYHQSA-N. The full InChI is InChI=1S/C18H22O6/c1-9(19)15-13(22)8-18(3,23)17(10(2)20)16(15)11-5-6-12(21)14(7-11)24-4/h5-7,15-17,21,23H,8H2,1-4H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one?
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one has a molecular weight of 334.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 92640681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).