3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene

C12H10O — CID 87150947

IUPAC3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene
SMILESC1=CC=C2C(=CC=CC3OC23)C=C1
InChIInChI=1S/C12H10O/c1-2-5-9-6-4-8-11-12(13-11)10(9)7-3-1/h1-8,11-12H
InChIKeyDHCHVGRJXUZYQY-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.30
Rot. Bonds

About 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene

3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene (PubChem CID 87150947) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene
PubChem CID87150947
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene
SMILESC1=CC=C2C(=CC=CC3OC23)C=C1
InChIInChI=1S/C12H10O/c1-2-5-9-6-4-8-11-12(13-11)10(9)7-3-1/h1-8,11-12H
InChIKeyDHCHVGRJXUZYQY-UHFFFAOYSA-N
XLogP2.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene (CID 87150947) is 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene is C1=CC=C2C(=CC=CC3OC23)C=C1.
What is the InChIKey of 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is DHCHVGRJXUZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c1-2-5-9-6-4-8-11-12(13-11)10(9)7-3-1/h1-8,11-12H.
What are the key properties of 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene?
3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 170.21 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[6.5.0.02,4]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 87150947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).