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

C12H14O7 — CID 10588085

IUPACmethyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C=CC(=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H14O7/c1-7(13)18-10-6-12(11(16)17-3,19-8(2)14)5-4-9(10)15/h4-5,10H,6H2,1-3H3/t10-,12+/m1/s1
InChIKeyOUAWDFCGELMOEK-PWSUYJOCSA-N
MW270.24 g/mol
LogP-0.08
Rot. Bonds3

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

methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 10588085) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID10588085
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namemethyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C=CC(=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H14O7/c1-7(13)18-10-6-12(11(16)17-3,19-8(2)14)5-4-9(10)15/h4-5,10H,6H2,1-3H3/t10-,12+/m1/s1
InChIKeyOUAWDFCGELMOEK-PWSUYJOCSA-N
XLogP-0.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
CID 23356087
5,8-Dioxo-3,3 bis (methoxycarbonyl)-5,8-dihydroisochroman
CID 57279696
Methyl 1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 141037498
Ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate
CID 174536488
[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate
CID 10977942
[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747717
[(2S,6R)-6-(2-methyl-3-oxopropyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747718
Ethyl 1-acetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 102370777

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate (CID 10588085) is methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(OC(C)=O)C=CC(=O)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is OUAWDFCGELMOEK-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H14O7/c1-7(13)18-10-6-12(11(16)17-3,19-8(2)14)5-4-9(10)15/h4-5,10H,6H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 270.24 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10588085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).