[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate

C11H16O4 — CID 13377895

IUPAC[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(C)=O)C[C@@H]1C
InChIInChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-5,7,10-11H,6H2,1-3H3/t7-,10-,11-/m0/s1
InChIKeyPWZXUFUVERAAJC-SWPVVBRQSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate

[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate (PubChem CID 13377895) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
PubChem CID13377895
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(C)=O)C[C@@H]1C
InChIInChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-5,7,10-11H,6H2,1-3H3/t7-,10-,11-/m0/s1
InChIKeyPWZXUFUVERAAJC-SWPVVBRQSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382
[(1R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 90185782
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
CID 12846337
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
ethane;(4-methylcyclohex-2-en-1-yl) acetate
CID 142062664
2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate
CID 68997394
1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
CID 154082194
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 12740347

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate (CID 13377895) is [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@H](OC(C)=O)C[C@@H]1C.
What is the InChIKey of [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is PWZXUFUVERAAJC-SWPVVBRQSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-5,7,10-11H,6H2,1-3H3/t7-,10-,11-/m0/s1.
What are the key properties of [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate?
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 13377895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).