(1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one

C7H8O2 — CID 15256108

IUPAC(1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESO=C1CC[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H8O2/c8-6-3-1-5-2-4-7(6)9-5/h2,4-5,7H,1,3H2/t5-,7-/m0/s1
InChIKeyBFQDYHKGEHODQT-FSPLSTOPSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one

(1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 15256108) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID15256108
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESO=C1CC[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H8O2/c8-6-3-1-5-2-4-7(6)9-5/h2,4-5,7H,1,3H2/t5-,7-/m0/s1
InChIKeyBFQDYHKGEHODQT-FSPLSTOPSA-N
XLogP0.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 15256108) is (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one is O=C1CC[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is BFQDYHKGEHODQT-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H8O2/c8-6-3-1-5-2-4-7(6)9-5/h2,4-5,7H,1,3H2/t5-,7-/m0/s1.
What are the key properties of (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one?
(1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 15256108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).