9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid

C10H12O9 — CID 166083230

IUPAC9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid
SMILESCC1OC(C(=O)O)OC2C1OC1OC(C(=O)O)OC12
InChIInChI=1S/C10H12O9/c1-2-3-4(17-9(15-2)6(11)12)5-8(16-3)19-10(18-5)7(13)14/h2-5,8-10H,1H3,(H,11,12)(H,13,14)
InChIKeyXYBGNFXKRGLMAD-UHFFFAOYSA-N
MW276.20 g/mol
LogP-1.25
Rot. Bonds2

About 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid

9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid (PubChem CID 166083230) has the molecular formula C10H12O9 and a molecular weight of 276.20 g/mol. Its IUPAC name is 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid.

Molecular Properties

Compound Name9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid
PubChem CID166083230
Molecular FormulaC10H12O9
Molecular Weight276.20 g/mol
Exact Mass276.05
IUPAC Name9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid
SMILESCC1OC(C(=O)O)OC2C1OC1OC(C(=O)O)OC12
InChIInChI=1S/C10H12O9/c1-2-3-4(17-9(15-2)6(11)12)5-8(16-3)19-10(18-5)7(13)14/h2-5,8-10H,1H3,(H,11,12)(H,13,14)
InChIKeyXYBGNFXKRGLMAD-UHFFFAOYSA-N
XLogP-1.25
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid?
The IUPAC name of 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid (CID 166083230) is 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid.
What is the SMILES notation for 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid?
The canonical SMILES for 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid is CC1OC(C(=O)O)OC2C1OC1OC(C(=O)O)OC12.
What is the InChIKey of 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid?
The InChIKey is XYBGNFXKRGLMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O9/c1-2-3-4(17-9(15-2)6(11)12)5-8(16-3)19-10(18-5)7(13)14/h2-5,8-10H,1H3,(H,11,12)(H,13,14).
What are the key properties of 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid?
9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid has a molecular weight of 276.20 g/mol, XLogP of -1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid is sourced from PubChem (CID 166083230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).