3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione

C15H18O4 — CID 102529625

IUPAC3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
SMILESO=C1OCCCCCCCOC(=O)c2ccccc21
InChIInChI=1S/C15H18O4/c16-14-12-8-4-5-9-13(12)15(17)19-11-7-3-1-2-6-10-18-14/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyYGGQJEQDQAFXKG-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.96
Rot. Bonds

About 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione

3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione (PubChem CID 102529625) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione.

Molecular Properties

Compound Name3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
PubChem CID102529625
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
SMILESO=C1OCCCCCCCOC(=O)c2ccccc21
InChIInChI=1S/C15H18O4/c16-14-12-8-4-5-9-13(12)15(17)19-11-7-3-1-2-6-10-18-14/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyYGGQJEQDQAFXKG-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 102529624
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CID 174666774
(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione
CID 12031229
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CID 72551303
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CID 158210256
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CID 177487013
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CID 13197605
(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone
CID 102049042
spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione
CID 20750593
(3Z)-11,16-dioxatricyclo[15.4.0.05,10]henicosa-1(21),3,5,7,9,17,19-heptaen-2-one
CID 177420189
1,6-dioxacyclotetracos-3-ene-2,5-dione
CID 154091712
3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
CID 158481229

Frequently Asked Questions

What is the IUPAC name of 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione?
The IUPAC name of 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione (CID 102529625) is 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione.
What is the SMILES notation for 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione?
The canonical SMILES for 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione is O=C1OCCCCCCCOC(=O)c2ccccc21.
What is the InChIKey of 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione?
The InChIKey is YGGQJEQDQAFXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-14-12-8-4-5-9-13(12)15(17)19-11-7-3-1-2-6-10-18-14/h4-5,8-9H,1-3,6-7,10-11H2.
What are the key properties of 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione?
3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione has a molecular weight of 262.30 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione is sourced from PubChem (CID 102529625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).