3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol

C12H14O6 — CID 174502496

IUPAC3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol
SMILESO=C1OCCOC(=O)c2cccc1c2.OCCO
InChIInChI=1S/C10H8O4.C2H6O2/c11-9-7-2-1-3-8(6-7)10(12)14-5-4-13-9;3-1-2-4/h1-3,6H,4-5H2;3-4H,1-2H2
InChIKeyQXYUHRFICCOVHK-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.02
Rot. Bonds1

About 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol

3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol (PubChem CID 174502496) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol.

Molecular Properties

Compound Name3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol
PubChem CID174502496
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol
SMILESO=C1OCCOC(=O)c2cccc1c2.OCCO
InChIInChI=1S/C10H8O4.C2H6O2/c11-9-7-2-1-3-8(6-7)10(12)14-5-4-13-9;3-1-2-4/h1-3,6H,4-5H2;3-4H,1-2H2
InChIKeyQXYUHRFICCOVHK-UHFFFAOYSA-N
XLogP-0.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol with MolForge

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Related Compounds

3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid
CID 175303803
3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 15089685
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684
7,10-dioxatricyclo[10.2.2.22,5]octadeca-1(15),2(18),3,5(17),12(16),13-hexaene-6,11-dione
CID 67910781
CID 175744454
CID 175744454
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297
11,12-dimethyl-3,20-dioxabicyclo[20.3.1]hexacosa-1(26),22,24-triene-2,21-dione
CID 129239045
bis(benzene-1,3-dicarboxylic acid);3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 160870634
3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178
bicyclo[3.1.0]hexa-1(6),2,4-triene;methanediol
CID 175364747
2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid
CID 174487032
2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
CID 87839104

Frequently Asked Questions

What is the IUPAC name of 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol?
The IUPAC name of 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol (CID 174502496) is 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol.
What is the SMILES notation for 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol?
The canonical SMILES for 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol is O=C1OCCOC(=O)c2cccc1c2.OCCO.
What is the InChIKey of 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol?
The InChIKey is QXYUHRFICCOVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.C2H6O2/c11-9-7-2-1-3-8(6-7)10(12)14-5-4-13-9;3-1-2-4/h1-3,6H,4-5H2;3-4H,1-2H2.
What are the key properties of 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol?
3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol has a molecular weight of 254.24 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione;ethane-1,2-diol is sourced from PubChem (CID 174502496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).