trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C13H18O9 — CID 72815871

IUPACtrimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(C)CCC(C(=O)OC)(O2)C1(O)C(=O)OC
InChIInChI=1S/C13H18O9/c1-11-5-6-12(22-11,9(15)19-3)13(17,10(16)20-4)7(21-11)8(14)18-2/h7,17H,5-6H2,1-4H3
InChIKeyDYRAZAYNDVCYJL-UHFFFAOYSA-N
MW318.28 g/mol
LogP-1.10
Rot. Bonds3

About trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 72815871) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID72815871
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Nametrimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(C)CCC(C(=O)OC)(O2)C1(O)C(=O)OC
InChIInChI=1S/C13H18O9/c1-11-5-6-12(22-11,9(15)19-3)13(17,10(16)20-4)7(21-11)8(14)18-2/h7,17H,5-6H2,1-4H3
InChIKeyDYRAZAYNDVCYJL-UHFFFAOYSA-N
XLogP-1.10
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-1.10
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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Related Compounds

(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 118721532
Cinatrin B
CID 71341380
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
[(2S,3R,4S,5R,6R)-3,4-diacetyl-2-acetyloxy-2-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 91470236
1,2,3,5-Tetraacetyl beta-d-ribofuranose
CID 22794422
Tetraacetyl-beta-d-glucose
CID 54104593
1,2,3,4,6-Pentaacetyl-alpha,beta-d-mannose
CID 67456962
1,2,3,4-Tetraacetyl--d-glucopyranose
CID 67839678
1,2,3,4,6-Pentaacetyl-beta-d-glucose
CID 69330657

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 72815871) is trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(=O)C1OC2(C)CCC(C(=O)OC)(O2)C1(O)C(=O)OC.
What is the InChIKey of trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is DYRAZAYNDVCYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O9/c1-11-5-6-12(22-11,9(15)19-3)13(17,10(16)20-4)7(21-11)8(14)18-2/h7,17H,5-6H2,1-4H3.
What are the key properties of trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 318.28 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 72815871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).