3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one

C17H16O3 — CID 90985006

IUPAC3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one
SMILESO=C1C=CC=CC=CC=CC=COCC2=C1OCC=C2
InChIInChI=1S/C17H16O3/c18-16-11-7-5-3-1-2-4-6-8-12-19-14-15-10-9-13-20-17(15)16/h1-12H,13-14H2
InChIKeyICQCRLPPXSIZJG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.16
Rot. Bonds

About 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one

3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one (PubChem CID 90985006) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one.

Molecular Properties

Compound Name3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one
PubChem CID90985006
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one
SMILESO=C1C=CC=CC=CC=CC=COCC2=C1OCC=C2
InChIInChI=1S/C17H16O3/c18-16-11-7-5-3-1-2-4-6-8-12-19-14-15-10-9-13-20-17(15)16/h1-12H,13-14H2
InChIKeyICQCRLPPXSIZJG-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one?
The IUPAC name of 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one (CID 90985006) is 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one.
What is the SMILES notation for 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one?
The canonical SMILES for 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one is O=C1C=CC=CC=CC=CC=COCC2=C1OCC=C2.
What is the InChIKey of 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one?
The InChIKey is ICQCRLPPXSIZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c18-16-11-7-5-3-1-2-4-6-8-12-19-14-15-10-9-13-20-17(15)16/h1-12H,13-14H2.
What are the key properties of 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one?
3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one has a molecular weight of 268.31 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dioxabicyclo[13.4.0]nonadeca-1(15),4,6,8,10,12,18-heptaen-14-one is sourced from PubChem (CID 90985006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).