2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid

C15H16O10 — CID 54684636

IUPAC2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
SMILESCOC(=O)C1=C(O)C2(C(=O)O)CC(C(=O)OC)=C(O)C(C(=O)O)(C1)C2
InChIInChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h16-17H,3-5H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGBXKQINQUOCIST-UHFFFAOYSA-N
MW356.28 g/mol
LogP0.30
Rot. Bonds4

About 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid

2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid (PubChem CID 54684636) has the molecular formula C15H16O10 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
PubChem CID54684636
Molecular FormulaC15H16O10
Molecular Weight356.28 g/mol
Exact Mass356.07
IUPAC Name2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
SMILESCOC(=O)C1=C(O)C2(C(=O)O)CC(C(=O)OC)=C(O)C(C(=O)O)(C1)C2
InChIInChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h16-17H,3-5H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGBXKQINQUOCIST-UHFFFAOYSA-N
XLogP0.30
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic 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 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
The IUPAC name of 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid (CID 54684636) is 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
The canonical SMILES for 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid is COC(=O)C1=C(O)C2(C(=O)O)CC(C(=O)OC)=C(O)C(C(=O)O)(C1)C2.
What is the InChIKey of 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
The InChIKey is GBXKQINQUOCIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O10/c1-24-10(18)6-3-14(12(20)21)5-15(8(6)16,13(22)23)4-7(9(14)17)11(19)25-2/h16-17H,3-5H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid?
2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid has a molecular weight of 356.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3,7-bis(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 54684636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).