[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

C13H14O4 — CID 162402727

IUPAC[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESC=C(C)C#CC1C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C13H14O4/c1-7(2)4-5-9-6-10(16-8(3)14)12-13(17-12)11(9)15/h9-10,12-13H,1,6H2,2-3H3/t9?,10-,12+,13-/m1/s1
InChIKeyJJFXYYWBJSMOTP-AABPYCQOSA-N
MW234.25 g/mol
LogP0.85
Rot. Bonds1

About [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 162402727) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID162402727
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESC=C(C)C#CC1C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C13H14O4/c1-7(2)4-5-9-6-10(16-8(3)14)12-13(17-12)11(9)15/h9-10,12-13H,1,6H2,2-3H3/t9?,10-,12+,13-/m1/s1
InChIKeyJJFXYYWBJSMOTP-AABPYCQOSA-N
XLogP0.85
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 162402727) is [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is C=C(C)C#CC1C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is JJFXYYWBJSMOTP-AABPYCQOSA-N. The full InChI is InChI=1S/C13H14O4/c1-7(2)4-5-9-6-10(16-8(3)14)12-13(17-12)11(9)15/h9-10,12-13H,1,6H2,2-3H3/t9?,10-,12+,13-/m1/s1.
What are the key properties of [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 234.25 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-4-(3-methylbut-3-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 162402727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).