methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

C10H14O4 — CID 54564300

IUPACmethyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCC(=O)[C@H]2O[C@@H]12
InChIInChI=1S/C10H14O4/c1-13-8(12)5-3-6-2-4-7(11)10-9(6)14-10/h6,9-10H,2-5H2,1H3/t6-,9-,10+/m0/s1
InChIKeyZSSWZKDKJOXDGL-JMOVZRAMSA-N
MW198.22 g/mol
LogP0.69
Rot. Bonds3

About methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate (PubChem CID 54564300) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
PubChem CID54564300
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CCC(=O)[C@H]2O[C@@H]12
InChIInChI=1S/C10H14O4/c1-13-8(12)5-3-6-2-4-7(11)10-9(6)14-10/h6,9-10H,2-5H2,1H3/t6-,9-,10+/m0/s1
InChIKeyZSSWZKDKJOXDGL-JMOVZRAMSA-N
XLogP0.69
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
The IUPAC name of methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate (CID 54564300) is methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate is COC(=O)CC[C@@H]1CCC(=O)[C@H]2O[C@@H]12.
What is the InChIKey of methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
The InChIKey is ZSSWZKDKJOXDGL-JMOVZRAMSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-8(12)5-3-6-2-4-7(11)10-9(6)14-10/h6,9-10H,2-5H2,1H3/t6-,9-,10+/m0/s1.
What are the key properties of methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate?
methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate has a molecular weight of 198.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S,6S)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate is sourced from PubChem (CID 54564300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).