methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C9H12O4 — CID 56605003

IUPACmethyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C9H12O4/c1-12-8(10)6-3-2-5-4-7(6)9(11)13-5/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyQQALMUVBKIBHEQ-XVMARJQXSA-N
MW184.19 g/mol
LogP0.50
Rot. Bonds1

About methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 56605003) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID56605003
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C9H12O4/c1-12-8(10)6-3-2-5-4-7(6)9(11)13-5/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyQQALMUVBKIBHEQ-XVMARJQXSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 90693199
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 98148498
methyl (1R,2S,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 99941546
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 56605003) is methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1CC[C@H]2C[C@@H]1C(=O)O2.
What is the InChIKey of methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QQALMUVBKIBHEQ-XVMARJQXSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-8(10)6-3-2-5-4-7(6)9(11)13-5/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 56605003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).