methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate

C11H16O4 — CID 134980027

IUPACmethyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)C=CC[C@@H]1C
InChIInChI=1S/C11H16O4/c1-7-5-4-6-9(15-8(2)12)10(7)11(13)14-3/h4,6-7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1
InChIKeyAKPVQSFIBBJIHU-UJNFCWOMSA-N
MW212.24 g/mol
LogP1.30
Rot. Bonds2

About methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate

methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 134980027) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID134980027
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)C=CC[C@@H]1C
InChIInChI=1S/C11H16O4/c1-7-5-4-6-9(15-8(2)12)10(7)11(13)14-3/h4,6-7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1
InChIKeyAKPVQSFIBBJIHU-UJNFCWOMSA-N
XLogP1.30
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 ≤ 51.30
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

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Siglure
CID 164964
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868
dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 90679333
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, monomethyl ester
CID 549409
[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate (CID 134980027) is methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1[C@@H](OC(C)=O)C=CC[C@@H]1C.
What is the InChIKey of methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is AKPVQSFIBBJIHU-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-5-4-6-9(15-8(2)12)10(7)11(13)14-3/h4,6-7,9-10H,5H2,1-3H3/t7-,9-,10+/m0/s1.
What are the key properties of methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate?
methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).