methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C11H14O5 — CID 102385443

IUPACmethyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C=C1C
InChIInChI=1S/C11H14O5/c1-6-4-9(13)10(16-7(2)12)5-8(6)11(14)15-3/h4,8,10H,5H2,1-3H3/t8-,10+/m1/s1
InChIKeyMTQZLBVAESVFMZ-SCZZXKLOSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds2

About methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 102385443) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID102385443
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C=C1C
InChIInChI=1S/C11H14O5/c1-6-4-9(13)10(16-7(2)12)5-8(6)11(14)15-3/h4,8,10H,5H2,1-3H3/t8-,10+/m1/s1
InChIKeyMTQZLBVAESVFMZ-SCZZXKLOSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
CID 42552848
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
methyl (1R,4R)-4-amino-2-methylcyclopent-2-ene-1-carboxylate;hydrochloride
CID 146346373
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate
CID 101394768
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
[(1S,5S)-2-iodo-5-methylcyclohex-2-en-1-yl] acetate
CID 53348616
[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 162918739
[(3S,3aS,5R,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 163189636

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 102385443) is methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C=C1C.
What is the InChIKey of methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is MTQZLBVAESVFMZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-4-9(13)10(16-7(2)12)5-8(6)11(14)15-3/h4,8,10H,5H2,1-3H3/t8-,10+/m1/s1.
What are the key properties of methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102385443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).