methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate

C8H10O4 — CID 163554708

IUPACmethyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
SMILESCOC(=O)C1CC2C[C@@H]1C(=O)O2
InChIInChI=1S/C8H10O4/c1-11-7(9)5-2-4-3-6(5)8(10)12-4/h4-6H,2-3H2,1H3/t4?,5?,6-/m0/s1
InChIKeyFMAQFVKURVXJJC-WRVKLSGPSA-N
MW170.16 g/mol
LogP0.11
Rot. Bonds1

About methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate

methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 163554708) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID163554708
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
SMILESCOC(=O)C1CC2C[C@@H]1C(=O)O2
InChIInChI=1S/C8H10O4/c1-11-7(9)5-2-4-3-6(5)8(10)12-4/h4-6H,2-3H2,1H3/t4?,5?,6-/m0/s1
InChIKeyFMAQFVKURVXJJC-WRVKLSGPSA-N
XLogP0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 90693199
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
methyl 7-oxo-4-propanoyloxy-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 59222734
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
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
(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 163581860
3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylic acid
CID 88986145
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2R,4S)-4-amino-5-oxooxolane-2-carboxylate
CID 45082294

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate (CID 163554708) is methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate is COC(=O)C1CC2C[C@@H]1C(=O)O2.
What is the InChIKey of methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is FMAQFVKURVXJJC-WRVKLSGPSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-7(9)5-2-4-3-6(5)8(10)12-4/h4-6H,2-3H2,1H3/t4?,5?,6-/m0/s1.
What are the key properties of methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate?
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 163554708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).