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

C12H20O4 — CID 155929579

IUPAC[(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCOC(OC)[C@@H]1CC=CC[C@@H]1COC(C)=O
InChIInChI=1S/C12H20O4/c1-9(13)16-8-10-6-4-5-7-11(10)12(14-2)15-3/h4-5,10-12H,6-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyOHBOGSUHQFUTHS-GHMZBOCLSA-N
MW228.29 g/mol
LogP1.75
Rot. Bonds5

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

[(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 155929579) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate
PubChem CID155929579
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCOC(OC)[C@@H]1CC=CC[C@@H]1COC(C)=O
InChIInChI=1S/C12H20O4/c1-9(13)16-8-10-6-4-5-7-11(10)12(14-2)15-3/h4-5,10-12H,6-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyOHBOGSUHQFUTHS-GHMZBOCLSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Cyclohexene-1-methanol, 6-methyl-, acetate
CID 144399
cis-1,2-Diacetoxymethylcyclohex-4-ene
CID 11085488
4-(Diethoxymethyl)cyclohexene
CID 227857
(3r,4Rs,5r)-4-(dimethoxymethyl)-3-methyl-5-vinylcyclohex-1-ene
CID 129758477
(1R,3S,3aR,7aS)-1,3,3a,4,7,7a-hexahydroisobenzofuran-1,3-diyl diacetate
CID 137321647
2-(3-Cyclohexene-1-yl)ethyl acetate
CID 3016034
4-(Diethoxymethyl)-3,6-dimethylcyclohex-1-ene
CID 73556782
(3,6-Dimethylcyclohex-4-ene-1,2-diyl)dimethanediyl diacetate
CID 219338
[2-(6-Methylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl acetate
CID 230528
[Acetyloxy(cyclohex-3-en-1-yl)methyl] acetate
CID 10954856
[6-(Acetyloxymethyl)cyclohex-3-en-1-yl]methyl acetate
CID 13637718
Cyclohex-3-en-1-ylmethyl propanoate
CID 20571568

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate (CID 155929579) is [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate is COC(OC)[C@@H]1CC=CC[C@@H]1COC(C)=O.
What is the InChIKey of [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is OHBOGSUHQFUTHS-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(13)16-8-10-6-4-5-7-11(10)12(14-2)15-3/h4-5,10-12H,6-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate?
[(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate has a molecular weight of 228.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(dimethoxymethyl)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 155929579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).