16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one

C22H16O4 — CID 2802240

IUPAC16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one
SMILESCC1(C)C=Cc2c(c3occc3c3oc(-c4ccccc4)cc(=O)c23)O1
InChIInChI=1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3
InChIKeyFVPDHIHSSUEMOI-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.39
Rot. Bonds1

About 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one

16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one (PubChem CID 2802240) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one.

Molecular Properties

Compound Name16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one
PubChem CID2802240
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one
SMILESCC1(C)C=Cc2c(c3occc3c3oc(-c4ccccc4)cc(=O)c23)O1
InChIInChI=1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3
InChIKeyFVPDHIHSSUEMOI-UHFFFAOYSA-N
XLogP5.39
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one?
The IUPAC name of 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one (CID 2802240) is 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one.
What is the SMILES notation for 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one?
The canonical SMILES for 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one is CC1(C)C=Cc2c(c3occc3c3oc(-c4ccccc4)cc(=O)c23)O1.
What is the InChIKey of 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one?
The InChIKey is FVPDHIHSSUEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3.
What are the key properties of 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one?
16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one has a molecular weight of 344.37 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-9-phenyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,9,12,14-hexaen-11-one is sourced from PubChem (CID 2802240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).