[(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate

C12H18O4 — CID 11085488

IUPAC[(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=CC[C@H]1COC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-7-11-5-3-4-6-12(11)8-16-10(2)14/h3-4,11-12H,5-8H2,1-2H3/t11-,12+
InChIKeyUXTXISBRNRVIED-TXEJJXNPSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate

[(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 11085488) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate
PubChem CID11085488
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=CC[C@H]1COC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-7-11-5-3-4-6-12(11)8-16-10(2)14/h3-4,11-12H,5-8H2,1-2H3/t11-,12+
InChIKeyUXTXISBRNRVIED-TXEJJXNPSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate (CID 11085488) is [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@H]1CC=CC[C@H]1COC(C)=O.
What is the InChIKey of [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is UXTXISBRNRVIED-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)15-7-11-5-3-4-6-12(11)8-16-10(2)14/h3-4,11-12H,5-8H2,1-2H3/t11-,12+.
What are the key properties of [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate?
[(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 11085488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).