6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one

C15H20O3 — CID 166441720

IUPAC6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one
SMILESO=C1CCCCCc2ccc(o2)CCCC2OC12
InChIInChI=1S/C15H20O3/c16-13-7-3-1-2-5-11-9-10-12(17-11)6-4-8-14-15(13)18-14/h9-10,14-15H,1-8H2
InChIKeyLYTLPAYGUKAUHU-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.06
Rot. Bonds

About 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one

6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one (PubChem CID 166441720) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one.

Molecular Properties

Compound Name6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one
PubChem CID166441720
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one
SMILESO=C1CCCCCc2ccc(o2)CCCC2OC12
InChIInChI=1S/C15H20O3/c16-13-7-3-1-2-5-11-9-10-12(17-11)6-4-8-14-15(13)18-14/h9-10,14-15H,1-8H2
InChIKeyLYTLPAYGUKAUHU-UHFFFAOYSA-N
XLogP3.06
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one?
The IUPAC name of 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one (CID 166441720) is 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one.
What is the SMILES notation for 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one?
The canonical SMILES for 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one is O=C1CCCCCc2ccc(o2)CCCC2OC12.
What is the InChIKey of 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one?
The InChIKey is LYTLPAYGUKAUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c16-13-7-3-1-2-5-11-9-10-12(17-11)6-4-8-14-15(13)18-14/h9-10,14-15H,1-8H2.
What are the key properties of 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one?
6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one has a molecular weight of 248.32 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one is sourced from PubChem (CID 166441720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).