methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate

C10H14O3 — CID 139071378

IUPACmethyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(C)CCCC2=O
InChIInChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,6-9)8(12)13-2/h3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyACQJZYUFHQVSFX-UWVGGRQHSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds1

About methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate

methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 139071378) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID139071378
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@]1(C)CCCC2=O
InChIInChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,6-9)8(12)13-2/h3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyACQJZYUFHQVSFX-UWVGGRQHSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 139071378) is methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12C[C@]1(C)CCCC2=O.
What is the InChIKey of methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is ACQJZYUFHQVSFX-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,6-9)8(12)13-2/h3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 139071378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).