(1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one

C9H12O2 — CID 102282182

IUPAC(1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CC[C@]12O[C@H]1CCCC2=O
InChIInChI=1S/C9H12O2/c1-2-6-9-7(10)4-3-5-8(9)11-9/h2,8H,1,3-6H2/t8-,9+/m0/s1
InChIKeyXQDKIVBGDUMKSH-DTWKUNHWSA-N
MW152.19 g/mol
LogP1.45
Rot. Bonds2

About (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one

(1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 102282182) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID102282182
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CC[C@]12O[C@H]1CCCC2=O
InChIInChI=1S/C9H12O2/c1-2-6-9-7(10)4-3-5-8(9)11-9/h2,8H,1,3-6H2/t8-,9+/m0/s1
InChIKeyXQDKIVBGDUMKSH-DTWKUNHWSA-N
XLogP1.45
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 102282182) is (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one is C=CC[C@]12O[C@H]1CCCC2=O.
What is the InChIKey of (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is XQDKIVBGDUMKSH-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-6-9-7(10)4-3-5-8(9)11-9/h2,8H,1,3-6H2/t8-,9+/m0/s1.
What are the key properties of (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 102282182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).