5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione

C19H16O4 — CID 101474914

IUPAC5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione
SMILESCOc1cc2c(cc(OC)c1=O)C=C1/C=C\C(=O)/C=C\C(=C2)C1
InChIInChI=1S/C19H16O4/c1-22-17-10-14-8-12-3-5-16(20)6-4-13(7-12)9-15(14)11-18(23-2)19(17)21/h3-6,8-11H,7H2,1-2H3/b5-3-,6-4-
InChIKeyADFLWCKRFJILTH-GLIMQPGKSA-N
MW308.33 g/mol
LogP2.93
Rot. Bonds2

About 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione

5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione (PubChem CID 101474914) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione.

Molecular Properties

Compound Name5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione
PubChem CID101474914
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione
SMILESCOc1cc2c(cc(OC)c1=O)C=C1/C=C\C(=O)/C=C\C(=C2)C1
InChIInChI=1S/C19H16O4/c1-22-17-10-14-8-12-3-5-16(20)6-4-13(7-12)9-15(14)11-18(23-2)19(17)21/h3-6,8-11H,7H2,1-2H3/b5-3-,6-4-
InChIKeyADFLWCKRFJILTH-GLIMQPGKSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione?
The IUPAC name of 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione (CID 101474914) is 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione.
What is the SMILES notation for 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione?
The canonical SMILES for 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione is COc1cc2c(cc(OC)c1=O)C=C1/C=C\C(=O)/C=C\C(=C2)C1.
What is the InChIKey of 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione?
The InChIKey is ADFLWCKRFJILTH-GLIMQPGKSA-N. The full InChI is InChI=1S/C19H16O4/c1-22-17-10-14-8-12-3-5-16(20)6-4-13(7-12)9-15(14)11-18(23-2)19(17)21/h3-6,8-11H,7H2,1-2H3/b5-3-,6-4-.
What are the key properties of 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione?
5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione has a molecular weight of 308.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxytricyclo[9.5.1.03,9]heptadeca-1,3(9),4,7,10,12,15-heptaene-6,14-dione is sourced from PubChem (CID 101474914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).