4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one

C17H12O3 — CID 90789702

IUPAC4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one
SMILESO=C1CC2=CC=COC2C2=C1C1=COC=CC1=CC=C2
InChIInChI=1S/C17H12O3/c18-15-9-12-4-2-7-20-17(12)13-5-1-3-11-6-8-19-10-14(11)16(13)15/h1-8,10,17H,9H2
InChIKeyWHWYZSXJSGTEHR-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.02
Rot. Bonds

About 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one

4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one (PubChem CID 90789702) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one.

Molecular Properties

Compound Name4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one
PubChem CID90789702
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one
SMILESO=C1CC2=CC=COC2C2=C1C1=COC=CC1=CC=C2
InChIInChI=1S/C17H12O3/c18-15-9-12-4-2-7-20-17(12)13-5-1-3-11-6-8-19-10-14(11)16(13)15/h1-8,10,17H,9H2
InChIKeyWHWYZSXJSGTEHR-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one with MolForge

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Related Compounds

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CID 57008757
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Frequently Asked Questions

What is the IUPAC name of 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one?
The IUPAC name of 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one (CID 90789702) is 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one.
What is the SMILES notation for 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one?
The canonical SMILES for 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one is O=C1CC2=CC=COC2C2=C1C1=COC=CC1=CC=C2.
What is the InChIKey of 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one?
The InChIKey is WHWYZSXJSGTEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c18-15-9-12-4-2-7-20-17(12)13-5-1-3-11-6-8-19-10-14(11)16(13)15/h1-8,10,17H,9H2.
What are the key properties of 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one?
4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one has a molecular weight of 264.28 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,5,7,9,14,16-heptaen-19-one is sourced from PubChem (CID 90789702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).