13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one

C18H14O2 — CID 86765088

IUPAC13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one
SMILESO=c1oc2ccccc2c2c1CCCc1ccccc1-2
InChIInChI=1S/C18H14O2/c19-18-15-10-5-7-12-6-1-2-8-13(12)17(15)14-9-3-4-11-16(14)20-18/h1-4,6,8-9,11H,5,7,10H2
InChIKeyWUGFIOAVMZEOKH-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.95
Rot. Bonds

About 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one

13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one (PubChem CID 86765088) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one.

Molecular Properties

Compound Name13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one
PubChem CID86765088
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one
SMILESO=c1oc2ccccc2c2c1CCCc1ccccc1-2
InChIInChI=1S/C18H14O2/c19-18-15-10-5-7-12-6-1-2-8-13(12)17(15)14-9-3-4-11-16(14)20-18/h1-4,6,8-9,11H,5,7,10H2
InChIKeyWUGFIOAVMZEOKH-UHFFFAOYSA-N
XLogP3.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one?
The IUPAC name of 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one (CID 86765088) is 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one.
What is the SMILES notation for 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one?
The canonical SMILES for 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one is O=c1oc2ccccc2c2c1CCCc1ccccc1-2.
What is the InChIKey of 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one?
The InChIKey is WUGFIOAVMZEOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c19-18-15-10-5-7-12-6-1-2-8-13(12)17(15)14-9-3-4-11-16(14)20-18/h1-4,6,8-9,11H,5,7,10H2.
What are the key properties of 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one?
13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one has a molecular weight of 262.31 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2,4,6,14,16,18-heptaen-12-one is sourced from PubChem (CID 86765088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).