13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one

C17H14O2 — CID 87450096

IUPAC13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one
SMILESO=C1CC2=C(COC=C2)C2=C1C1=C(C=CC2)CC=C1
InChIInChI=1S/C17H14O2/c18-16-9-12-7-8-19-10-15(12)14-6-2-4-11-3-1-5-13(11)17(14)16/h1-2,4-5,7-8H,3,6,9-10H2
InChIKeyPSXJJZOUKYPSRI-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.31
Rot. Bonds

About 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one

13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one (PubChem CID 87450096) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one.

Molecular Properties

Compound Name13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one
PubChem CID87450096
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one
SMILESO=C1CC2=C(COC=C2)C2=C1C1=C(C=CC2)CC=C1
InChIInChI=1S/C17H14O2/c18-16-9-12-7-8-19-10-15(12)14-6-2-4-11-3-1-5-13(11)17(14)16/h1-2,4-5,7-8H,3,6,9-10H2
InChIKeyPSXJJZOUKYPSRI-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one?
The IUPAC name of 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one (CID 87450096) is 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one.
What is the SMILES notation for 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one?
The canonical SMILES for 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one is O=C1CC2=C(COC=C2)C2=C1C1=C(C=CC2)CC=C1.
What is the InChIKey of 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one?
The InChIKey is PSXJJZOUKYPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c18-16-9-12-7-8-19-10-15(12)14-6-2-4-11-3-1-5-13(11)17(14)16/h1-2,4-5,7-8H,3,6,9-10H2.
What are the key properties of 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one?
13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one has a molecular weight of 250.30 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,7,11(16),14-hexaen-18-one is sourced from PubChem (CID 87450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).