2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

C9H10O9 — CID 141021336

IUPAC2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCC12OC(=O)CC(O)(CC(=O)OC1(O)O)C(=O)O2
InChIInChI=1S/C9H10O9/c1-7-9(14,15)17-5(11)3-8(13,6(12)18-7)2-4(10)16-7/h13-15H,2-3H2,1H3
InChIKeyUUYAEUVWKXRCHE-UHFFFAOYSA-N
MW262.17 g/mol
LogP-2.49
Rot. Bonds

About 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (PubChem CID 141021336) has the molecular formula C9H10O9 and a molecular weight of 262.17 g/mol. Its IUPAC name is 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

Molecular Properties

Compound Name2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
PubChem CID141021336
Molecular FormulaC9H10O9
Molecular Weight262.17 g/mol
Exact Mass262.03
IUPAC Name2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
SMILESCC12OC(=O)CC(O)(CC(=O)OC1(O)O)C(=O)O2
InChIInChI=1S/C9H10O9/c1-7-9(14,15)17-5(11)3-8(13,6(12)18-7)2-4(10)16-7/h13-15H,2-3H2,1H3
InChIKeyUUYAEUVWKXRCHE-UHFFFAOYSA-N
XLogP-2.49
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The IUPAC name of 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (CID 141021336) is 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.
What is the SMILES notation for 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The canonical SMILES for 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is CC12OC(=O)CC(O)(CC(=O)OC1(O)O)C(=O)O2.
What is the InChIKey of 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
The InChIKey is UUYAEUVWKXRCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O9/c1-7-9(14,15)17-5(11)3-8(13,6(12)18-7)2-4(10)16-7/h13-15H,2-3H2,1H3.
What are the key properties of 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?
2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione has a molecular weight of 262.17 g/mol, XLogP of -2.49, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trihydroxy-1-methyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is sourced from PubChem (CID 141021336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).