3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid

C23H20O6 — CID 158672923

IUPAC3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid
SMILESC=C.O=C(O)c1cccc2ccccc12.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C11H8O2.C10H8O4.C2H4/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;1-2/h1-7H,(H,12,13);1-4H,5-6H2;1-2H2
InChIKeyIEEBOBJWPWIGNW-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.35
Rot. Bonds1

About 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid

3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid (PubChem CID 158672923) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid
PubChem CID158672923
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid
SMILESC=C.O=C(O)c1cccc2ccccc12.O=C1OCCOC(=O)c2ccc1cc2
InChIInChI=1S/C11H8O2.C10H8O4.C2H4/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;1-2/h1-7H,(H,12,13);1-4H,5-6H2;1-2H2
InChIKeyIEEBOBJWPWIGNW-UHFFFAOYSA-N
XLogP4.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid?
The IUPAC name of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid (CID 158672923) is 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid.
What is the SMILES notation for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid?
The canonical SMILES for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid is C=C.O=C(O)c1cccc2ccccc12.O=C1OCCOC(=O)c2ccc1cc2.
What is the InChIKey of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid?
The InChIKey is IEEBOBJWPWIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C10H8O4.C2H4/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;11-9-7-1-2-8(4-3-7)10(12)14-6-5-13-9;1-2/h1-7H,(H,12,13);1-4H,5-6H2;1-2H2.
What are the key properties of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid?
3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione;ethene;naphthalene-1-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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;ethene;naphthalene-1-carboxylic acid is sourced from PubChem (CID 158672923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).