trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C12H16O9 — CID 102050295

IUPACtrimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1C(O)C2COC(C(=O)OC)(O2)C1C(=O)OC
InChIInChI=1S/C12H16O9/c1-17-9(14)6-7(10(15)18-2)12(11(16)19-3)20-4-5(21-12)8(6)13/h5-8,13H,4H2,1-3H3
InChIKeyZWSUBLILNGCYOB-UHFFFAOYSA-N
MW304.25 g/mol
LogP-1.78
Rot. Bonds3

About trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 102050295) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID102050295
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Nametrimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1C(O)C2COC(C(=O)OC)(O2)C1C(=O)OC
InChIInChI=1S/C12H16O9/c1-17-9(14)6-7(10(15)18-2)12(11(16)19-3)20-4-5(21-12)8(6)13/h5-8,13H,4H2,1-3H3
InChIKeyZWSUBLILNGCYOB-UHFFFAOYSA-N
XLogP-1.78
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 102050295) is trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(=O)C1C(O)C2COC(C(=O)OC)(O2)C1C(=O)OC.
What is the InChIKey of trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is ZWSUBLILNGCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O9/c1-17-9(14)6-7(10(15)18-2)12(11(16)19-3)20-4-5(21-12)8(6)13/h5-8,13H,4H2,1-3H3.
What are the key properties of trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 304.25 g/mol, XLogP of -1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 102050295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).