1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone

C12H18O4 — CID 7370037

IUPAC1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,11,15-16H,5H2,1-4H3/t6-,11+,12-/m1/s1
InChIKeyIYPDPPQXIDTVMK-LKXWSVAYSA-N
MW226.27 g/mol
LogP1.38
Rot. Bonds2

About 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone

1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 7370037) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
PubChem CID7370037
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,11,15-16H,5H2,1-4H3/t6-,11+,12-/m1/s1
InChIKeyIYPDPPQXIDTVMK-LKXWSVAYSA-N
XLogP1.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone (CID 7370037) is 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is IYPDPPQXIDTVMK-LKXWSVAYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-10(7(2)13)9(15)5-12(4,16)11(6)8(3)14/h6,11,15-16H,5H2,1-4H3/t6-,11+,12-/m1/s1.
What are the key properties of 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 226.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 7370037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).