(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione

C17H18O4 — CID 143852736

IUPAC(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione
SMILESO=C1/C=C/CCC2OC2CCOC(=O)c2ccccc2C1
InChIInChI=1S/C17H18O4/c18-13-6-2-4-8-15-16(21-15)9-10-20-17(19)14-7-3-1-5-12(14)11-13/h1-3,5-7,15-16H,4,8-11H2/b6-2+
InChIKeyQZJDFKHWLZAODI-QHHAFSJGSA-N
MW286.33 g/mol
LogP2.46
Rot. Bonds

About (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione

(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione (PubChem CID 143852736) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione.

Molecular Properties

Compound Name(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione
PubChem CID143852736
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione
SMILESO=C1/C=C/CCC2OC2CCOC(=O)c2ccccc2C1
InChIInChI=1S/C17H18O4/c18-13-6-2-4-8-15-16(21-15)9-10-20-17(19)14-7-3-1-5-12(14)11-13/h1-3,5-7,15-16H,4,8-11H2/b6-2+
InChIKeyQZJDFKHWLZAODI-QHHAFSJGSA-N
XLogP2.46
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R,11E)-19-hydroxy-17-nitroso-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 143627500
(6E,10E)-18-hydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 143627405
(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 88571435
17,19-dihydroxy-4-methyl-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 163037258
1,6-dihydrobenzo[c]chromen-2-one
CID 69302656
(4R,11E)-16-chloro-17,19-dihydroxy-4-phenyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 24824662
(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione
CID 12031229
3H-2-benzofuran-1-one;ethane
CID 90991348
sodium;3H-2-benzofuran-1-one;chloride
CID 174937502
(3aR,4S,7S,7aR)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98063722
2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 3669106
(3aS,4R,7R,7aS)-2-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124762904

Frequently Asked Questions

What is the IUPAC name of (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione?
The IUPAC name of (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione (CID 143852736) is (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione.
What is the SMILES notation for (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione?
The canonical SMILES for (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione is O=C1/C=C/CCC2OC2CCOC(=O)c2ccccc2C1.
What is the InChIKey of (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione?
The InChIKey is QZJDFKHWLZAODI-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H18O4/c18-13-6-2-4-8-15-16(21-15)9-10-20-17(19)14-7-3-1-5-12(14)11-13/h1-3,5-7,15-16H,4,8-11H2/b6-2+.
What are the key properties of (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione?
(11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione has a molecular weight of 286.33 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),11,15,17-tetraene-2,13-dione is sourced from PubChem (CID 143852736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).