methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate

C11H14O5 — CID 71730017

IUPACmethyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)C1(C(C)=O)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C11H14O5/c1-6(12)11(9(14)15-3)4-7-8(13)16-10(7,2)5-11/h7H,4-5H2,1-3H3/t7-,10-,11?/m1/s1
InChIKeyLLIZPGISCJDQIC-LSLVDHONSA-N
MW226.23 g/mol
LogP0.46
Rot. Bonds2

About methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate

methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 71730017) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID71730017
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)C1(C(C)=O)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C11H14O5/c1-6(12)11(9(14)15-3)4-7-8(13)16-10(7,2)5-11/h7H,4-5H2,1-3H3/t7-,10-,11?/m1/s1
InChIKeyLLIZPGISCJDQIC-LSLVDHONSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
methyl (3aS,8aR)-6-acetyl-1,3-dioxo-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6-carboxylate
CID 10402013
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864765
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate (CID 71730017) is methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate is COC(=O)C1(C(C)=O)C[C@@H]2C(=O)O[C@]2(C)C1.
What is the InChIKey of methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is LLIZPGISCJDQIC-LSLVDHONSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(12)11(9(14)15-3)4-7-8(13)16-10(7,2)5-11/h7H,4-5H2,1-3H3/t7-,10-,11?/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 71730017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).