1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone

C18H22O4 — CID 7110197

IUPAC1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H22O4/c1-10-5-7-13(8-6-10)16-15(11(2)19)14(21)9-18(4,22)17(16)12(3)20/h5-8,16-17,21-22H,9H2,1-4H3/t16-,17-,18-/m1/s1
InChIKeyXWCXQGIQJMACMK-KZNAEPCWSA-N
MW302.37 g/mol
LogP2.84
Rot. Bonds3

About 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone

1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 7110197) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
PubChem CID7110197
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H22O4/c1-10-5-7-13(8-6-10)16-15(11(2)19)14(21)9-18(4,22)17(16)12(3)20/h5-8,16-17,21-22H,9H2,1-4H3/t16-,17-,18-/m1/s1
InChIKeyXWCXQGIQJMACMK-KZNAEPCWSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 7370037
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
1-[3-acetyl-4-anilino-6-hydroxy-2-(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]ethanone
CID 3133179
1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
CID 7394456
1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40580829
1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
1-[(1R,2S,6R)-3-acetyl-2-[4-(dimethylamino)phenyl]-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40845435
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 3921217
1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 7121808
1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 11880861
1-[(4R,5R,6S)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 6921294

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone (CID 7110197) is 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is XWCXQGIQJMACMK-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H22O4/c1-10-5-7-13(8-6-10)16-15(11(2)19)14(21)9-18(4,22)17(16)12(3)20/h5-8,16-17,21-22H,9H2,1-4H3/t16-,17-,18-/m1/s1.
What are the key properties of 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone?
1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 302.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 7110197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).