1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione

C16H14O4 — CID 46209730

IUPAC1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione
SMILESO=C1OCCC2=C1CCc1cc3c(cc12)C(=O)OCC3
InChIInChI=1S/C16H14O4/c17-15-12-2-1-9-7-10-3-5-19-16(18)14(10)8-13(9)11(12)4-6-20-15/h7-8H,1-6H2
InChIKeyCACOEDMTMUFXDB-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.05
Rot. Bonds

About 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione

1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione (PubChem CID 46209730) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione.

Molecular Properties

Compound Name1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione
PubChem CID46209730
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione
SMILESO=C1OCCC2=C1CCc1cc3c(cc12)C(=O)OCC3
InChIInChI=1S/C16H14O4/c17-15-12-2-1-9-7-10-3-5-19-16(18)14(10)8-13(9)11(12)4-6-20-15/h7-8H,1-6H2
InChIKeyCACOEDMTMUFXDB-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Trimethyl 1,2,4-benzenetricarboxylate
CID 17159
Naphthalic anhydride
CID 6693
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Triallyl trimellitate
CID 75903
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Tri-n-octyl trimellitate
CID 6960
peri-Naphthalide
CID 223824
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Naphthalenetetracarboxylic dianhydride
CID 6678
1,4-dihydro-3H-2-benzopyran-3-one
CID 78092
2,4,6-Trimethylbenzoic acid methyl ester
CID 519982
Methyl 2-naphthoate
CID 137605

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione?
The IUPAC name of 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione (CID 46209730) is 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione.
What is the SMILES notation for 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione?
The canonical SMILES for 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione is O=C1OCCC2=C1CCc1cc3c(cc12)C(=O)OCC3.
What is the InChIKey of 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione?
The InChIKey is CACOEDMTMUFXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15-12-2-1-9-7-10-3-5-19-16(18)14(10)8-13(9)11(12)4-6-20-15/h7-8H,1-6H2.
What are the key properties of 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione?
1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione has a molecular weight of 270.28 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione is sourced from PubChem (CID 46209730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).