5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one

C16H18O2 — CID 70271675

IUPAC5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one
SMILESCOC1=CC=CC23C=CCCCC2C(=O)CC=C13
InChIInChI=1S/C16H18O2/c1-18-15-7-5-11-16-10-4-2-3-6-12(16)14(17)9-8-13(15)16/h4-5,7-8,10-12H,2-3,6,9H2,1H3
InChIKeyCKJRILILEMVBRO-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.33
Rot. Bonds1

About 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one

5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one (PubChem CID 70271675) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one.

Molecular Properties

Compound Name5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one
PubChem CID70271675
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one
SMILESCOC1=CC=CC23C=CCCCC2C(=O)CC=C13
InChIInChI=1S/C16H18O2/c1-18-15-7-5-11-16-10-4-2-3-6-12(16)14(17)9-8-13(15)16/h4-5,7-8,10-12H,2-3,6,9H2,1H3
InChIKeyCKJRILILEMVBRO-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one?
The IUPAC name of 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one (CID 70271675) is 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one.
What is the SMILES notation for 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one?
The canonical SMILES for 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one is COC1=CC=CC23C=CCCCC2C(=O)CC=C13.
What is the InChIKey of 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one?
The InChIKey is CKJRILILEMVBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-18-15-7-5-11-16-10-4-2-3-6-12(16)14(17)9-8-13(15)16/h4-5,7-8,10-12H,2-3,6,9H2,1H3.
What are the key properties of 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one?
5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one has a molecular weight of 242.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxytricyclo[8.5.0.01,6]pentadeca-2,4,6,14-tetraen-9-one is sourced from PubChem (CID 70271675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).