(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene

C7H8O — CID 14017883

IUPAC(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene
SMILESC1=C[C@H]2C[C@@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C7H8O/c1-2-5-3-4(1)6-7(5)8-6/h1-2,4-7H,3H2/t4-,5+,6+,7-
InChIKeyYORASZMZQNWVEF-RNGGSSJXSA-N
MW108.14 g/mol
LogP0.96
Rot. Bonds

About (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene

(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene (PubChem CID 14017883) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene.

Molecular Properties

Compound Name(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene
PubChem CID14017883
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene
SMILESC1=C[C@H]2C[C@@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C7H8O/c1-2-5-3-4(1)6-7(5)8-6/h1-2,4-7H,3H2/t4-,5+,6+,7-
InChIKeyYORASZMZQNWVEF-RNGGSSJXSA-N
XLogP0.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene?
The IUPAC name of (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene (CID 14017883) is (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene.
What is the SMILES notation for (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene?
The canonical SMILES for (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene is C1=C[C@H]2C[C@@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene?
The InChIKey is YORASZMZQNWVEF-RNGGSSJXSA-N. The full InChI is InChI=1S/C7H8O/c1-2-5-3-4(1)6-7(5)8-6/h1-2,4-7H,3H2/t4-,5+,6+,7-.
What are the key properties of (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene?
(1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene has a molecular weight of 108.14 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]oct-6-ene is sourced from PubChem (CID 14017883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).