3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid

C18H24O10 — CID 175303803

IUPAC3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C1OCCOC(=O)c2ccc1cc2.OCCO
InChIInChI=1S/C10H8O4.C6H10O4.C2H6O2/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;7-5(8)3-1-2-4-6(9)10;3-1-2-4/h1-4H,5-6H2;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyOONZMUIIHAKURF-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.70
Rot. Bonds6

About 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid

3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid (PubChem CID 175303803) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid.

Molecular Properties

Compound Name3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid
PubChem CID175303803
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C1OCCOC(=O)c2ccc1cc2.OCCO
InChIInChI=1S/C10H8O4.C6H10O4.C2H6O2/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;7-5(8)3-1-2-4-6(9)10;3-1-2-4/h1-4H,5-6H2;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyOONZMUIIHAKURF-UHFFFAOYSA-N
XLogP0.70
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid?
The IUPAC name of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid (CID 175303803) is 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid.
What is the SMILES notation for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid?
The canonical SMILES for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid is O=C(O)CCCCC(=O)O.O=C1OCCOC(=O)c2ccc1cc2.OCCO.
What is the InChIKey of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid?
The InChIKey is OONZMUIIHAKURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4.C6H10O4.C2H6O2/c11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;7-5(8)3-1-2-4-6(9)10;3-1-2-4/h1-4H,5-6H2;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2.
What are the key properties of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid?
3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid has a molecular weight of 400.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethane-1,2-diol;hexanedioic acid is sourced from PubChem (CID 175303803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).