3-oxabicyclo[3.3.1]nona-1(9),5,7-triene

C8H8O — CID 18440970

IUPAC3-oxabicyclo[3.3.1]nona-1(9),5,7-triene
SMILESc1cc2cc(c1)COC2
InChIInChI=1S/C8H8O/c1-2-7-4-8(3-1)6-9-5-7/h1-4H,5-6H2
InChIKeyDONPBOYMUMBGCQ-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.72
Rot. Bonds

About 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene

3-oxabicyclo[3.3.1]nona-1(9),5,7-triene (PubChem CID 18440970) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene.

Molecular Properties

Compound Name3-oxabicyclo[3.3.1]nona-1(9),5,7-triene
PubChem CID18440970
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name3-oxabicyclo[3.3.1]nona-1(9),5,7-triene
SMILESc1cc2cc(c1)COC2
InChIInChI=1S/C8H8O/c1-2-7-4-8(3-1)6-9-5-7/h1-4H,5-6H2
InChIKeyDONPBOYMUMBGCQ-UHFFFAOYSA-N
XLogP1.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene?
The IUPAC name of 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene (CID 18440970) is 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene.
What is the SMILES notation for 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene?
The canonical SMILES for 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene is c1cc2cc(c1)COC2.
What is the InChIKey of 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene?
The InChIKey is DONPBOYMUMBGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-2-7-4-8(3-1)6-9-5-7/h1-4H,5-6H2.
What are the key properties of 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene?
3-oxabicyclo[3.3.1]nona-1(9),5,7-triene has a molecular weight of 120.15 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxabicyclo[3.3.1]nona-1(9),5,7-triene is sourced from PubChem (CID 18440970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).