(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C6H6O2 — CID 131887263

IUPAC(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESO=C1C=CC[C@@H]2O[C@H]12
InChIInChI=1S/C6H6O2/c7-4-2-1-3-5-6(4)8-5/h1-2,5-6H,3H2/t5-,6+/m0/s1
InChIKeyLTUIIEOPXFBBDH-NTSWFWBYSA-N
MW110.11 g/mol
LogP0.28
Rot. Bonds

About (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 131887263) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID131887263
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESO=C1C=CC[C@@H]2O[C@H]12
InChIInChI=1S/C6H6O2/c7-4-2-1-3-5-6(4)8-5/h1-2,5-6H,3H2/t5-,6+/m0/s1
InChIKeyLTUIIEOPXFBBDH-NTSWFWBYSA-N
XLogP0.28
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 131887263) is (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one is O=C1C=CC[C@@H]2O[C@H]12.
What is the InChIKey of (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is LTUIIEOPXFBBDH-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H6O2/c7-4-2-1-3-5-6(4)8-5/h1-2,5-6H,3H2/t5-,6+/m0/s1.
What are the key properties of (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 110.11 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 131887263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).