2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one

C16H18O2 — CID 70271674

IUPAC2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one
SMILESCOC1C=CC=C2C=CC(=O)C3CCCC=CC213
InChIInChI=1S/C16H18O2/c1-18-15-8-5-6-12-9-10-14(17)13-7-3-2-4-11-16(12,13)15/h4-6,8-11,13,15H,2-3,7H2,1H3
InChIKeyZPJGGTPXUXERBR-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.98
Rot. Bonds1

About 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one

2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one (PubChem CID 70271674) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one.

Molecular Properties

Compound Name2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one
PubChem CID70271674
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one
SMILESCOC1C=CC=C2C=CC(=O)C3CCCC=CC213
InChIInChI=1S/C16H18O2/c1-18-15-8-5-6-12-9-10-14(17)13-7-3-2-4-11-16(12,13)15/h4-6,8-11,13,15H,2-3,7H2,1H3
InChIKeyZPJGGTPXUXERBR-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.98
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 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one?
The IUPAC name of 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one (CID 70271674) is 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one.
What is the SMILES notation for 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one?
The canonical SMILES for 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one is COC1C=CC=C2C=CC(=O)C3CCCC=CC213.
What is the InChIKey of 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one?
The InChIKey is ZPJGGTPXUXERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-18-15-8-5-6-12-9-10-14(17)13-7-3-2-4-11-16(12,13)15/h4-6,8-11,13,15H,2-3,7H2,1H3.
What are the key properties of 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one?
2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one has a molecular weight of 242.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxytricyclo[8.5.0.01,6]pentadeca-3,5,7,14-tetraen-9-one is sourced from PubChem (CID 70271674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).