13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one

C17H12O2 — CID 45069326

IUPAC13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one
SMILESO=C1CC2=C(C1)c1ccccc1Oc1ccccc12
InChIInChI=1S/C17H12O2/c18-11-9-14-12-5-1-3-7-16(12)19-17-8-4-2-6-13(17)15(14)10-11/h1-8H,9-10H2
InChIKeyVNBWKIFGQHWKOT-UHFFFAOYSA-N
MW248.28 g/mol
LogP4.07
Rot. Bonds

About 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one

13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one (PubChem CID 45069326) has the molecular formula C17H12O2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one.

Molecular Properties

Compound Name13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one
PubChem CID45069326
Molecular FormulaC17H12O2
Molecular Weight248.28 g/mol
Exact Mass248.08
IUPAC Name13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one
SMILESO=C1CC2=C(C1)c1ccccc1Oc1ccccc12
InChIInChI=1S/C17H12O2/c18-11-9-14-12-5-1-3-7-16(12)19-17-8-4-2-6-13(17)15(14)10-11/h1-8H,9-10H2
InChIKeyVNBWKIFGQHWKOT-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one?
The IUPAC name of 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one (CID 45069326) is 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one.
What is the SMILES notation for 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one?
The canonical SMILES for 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one is O=C1CC2=C(C1)c1ccccc1Oc1ccccc12.
What is the InChIKey of 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one?
The InChIKey is VNBWKIFGQHWKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2/c18-11-9-14-12-5-1-3-7-16(12)19-17-8-4-2-6-13(17)15(14)10-11/h1-8H,9-10H2.
What are the key properties of 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one?
13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one has a molecular weight of 248.28 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one is sourced from PubChem (CID 45069326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).