methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C11H14O3 — CID 91490383

IUPACmethyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESC=CC[C@H]1C=C(C(=O)OC)C[C@H]2O[C@@H]12
InChIInChI=1S/C11H14O3/c1-3-4-7-5-8(11(12)13-2)6-9-10(7)14-9/h3,5,7,9-10H,1,4,6H2,2H3/t7-,9+,10-/m0/s1
InChIKeyWSOAZYGLWGWLTB-SFGNSQDASA-N
MW194.23 g/mol
LogP1.45
Rot. Bonds3

About methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 91490383) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID91490383
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESC=CC[C@H]1C=C(C(=O)OC)C[C@H]2O[C@@H]12
InChIInChI=1S/C11H14O3/c1-3-4-7-5-8(11(12)13-2)6-9-10(7)14-9/h3,5,7,9-10H,1,4,6H2,2H3/t7-,9+,10-/m0/s1
InChIKeyWSOAZYGLWGWLTB-SFGNSQDASA-N
XLogP1.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 91490383) is methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is C=CC[C@H]1C=C(C(=O)OC)C[C@H]2O[C@@H]12.
What is the InChIKey of methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is WSOAZYGLWGWLTB-SFGNSQDASA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-7-5-8(11(12)13-2)6-9-10(7)14-9/h3,5,7,9-10H,1,4,6H2,2H3/t7-,9+,10-/m0/s1.
What are the key properties of methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 91490383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).