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

C14H19IO9 — CID 155931199

IUPACtrimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CCI)CCC(C(=O)OC)(O2)C1(O)C(=O)OC
InChIInChI=1S/C14H19IO9/c1-20-9(16)8-14(19,11(18)22-3)13(10(17)21-2)5-4-12(23-8,24-13)6-7-15/h8,19H,4-7H2,1-3H3
InChIKeyCEMOVLGMUXYMMI-UHFFFAOYSA-N
MW458.20 g/mol
LogP-0.29
Rot. Bonds5

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

trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 155931199) has the molecular formula C14H19IO9 and a molecular weight of 458.20 g/mol. Its IUPAC name is trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID155931199
Molecular FormulaC14H19IO9
Molecular Weight458.20 g/mol
Exact Mass458.01
IUPAC Nametrimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CCI)CCC(C(=O)OC)(O2)C1(O)C(=O)OC
InChIInChI=1S/C14H19IO9/c1-20-9(16)8-14(19,11(18)22-3)13(10(17)21-2)5-4-12(23-8,24-13)6-7-15/h8,19H,4-7H2,1-3H3
InChIKeyCEMOVLGMUXYMMI-UHFFFAOYSA-N
XLogP-0.29
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
(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
Octaacetylsaccharose
CID 129632936
Hexaacetyl-saccharose
CID 129647153
Sucrose tricarboxylic acid
CID 129727721
Triacetyl-Saccharose
CID 129888602
Pentaacetyl-alpha-D-glucopyranose
CID 6455726
Trimethyl 4-hydroxy-1-methyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 72815871
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(5-methylhexanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 5-methylhexanoate
CID 91464200
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis(6-methylheptanoyl)-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxan-3-yl] 6-methylheptanoate
CID 91543236

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 155931199) is trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(=O)C1OC2(CCI)CCC(C(=O)OC)(O2)C1(O)C(=O)OC.
What is the InChIKey of trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is CEMOVLGMUXYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO9/c1-20-9(16)8-14(19,11(18)22-3)13(10(17)21-2)5-4-12(23-8,24-13)6-7-15/h8,19H,4-7H2,1-3H3.
What are the key properties of trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 458.20 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-hydroxy-1-(2-iodoethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 155931199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).