3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene

C12H10O — CID 71405158

IUPAC3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene
SMILESC1=CC2OC23C2=CC=C(CC2)C3=C1
InChIInChI=1S/C12H10O/c1-2-10-8-4-6-9(7-5-8)12(10)11(3-1)13-12/h1-4,6,11H,5,7H2
InChIKeyFWNGWIOTUMQKLW-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.28
Rot. Bonds

About 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene

3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene (PubChem CID 71405158) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene.

Molecular Properties

Compound Name3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene
PubChem CID71405158
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene
SMILESC1=CC2OC23C2=CC=C(CC2)C3=C1
InChIInChI=1S/C12H10O/c1-2-10-8-4-6-9(7-5-8)12(10)11(3-1)13-12/h1-4,6,11H,5,7H2
InChIKeyFWNGWIOTUMQKLW-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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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CID 123736858
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CID 129151706
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Frequently Asked Questions

What is the IUPAC name of 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene?
The IUPAC name of 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene (CID 71405158) is 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene.
What is the SMILES notation for 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene?
The canonical SMILES for 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene is C1=CC2OC23C2=CC=C(CC2)C3=C1.
What is the InChIKey of 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene?
The InChIKey is FWNGWIOTUMQKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c1-2-10-8-4-6-9(7-5-8)12(10)11(3-1)13-12/h1-4,6,11H,5,7H2.
What are the key properties of 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene?
3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene has a molecular weight of 170.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatetracyclo[7.2.2.02,4.02,8]trideca-1(11),5,7,9-tetraene is sourced from PubChem (CID 71405158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).