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

C14H20O10 — CID 155931771

IUPACtrimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CCO)CCC(C(=O)OC)(O2)C1(O)C(=O)OC
InChIInChI=1S/C14H20O10/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/h8,15,19H,4-7H2,1-3H3
InChIKeyRGMGGENBOWHXDU-UHFFFAOYSA-N
MW348.30 g/mol
LogP-1.74
Rot. Bonds5

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

trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 155931771) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID155931771
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Nametrimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CCO)CCC(C(=O)OC)(O2)C1(O)C(=O)OC
InChIInChI=1S/C14H20O10/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/h8,15,19H,4-7H2,1-3H3
InChIKeyRGMGGENBOWHXDU-UHFFFAOYSA-N
XLogP-1.74
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
(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
Glucopyranosyl-arabinonic acid
CID 21099559
1,2,3,5-Tetraacetyl beta-d-ribofuranose
CID 22794422
Tetraacetyl-beta-D-ribofuranose
CID 53745933

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 155931771) is trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(=O)C1OC2(CCO)CCC(C(=O)OC)(O2)C1(O)C(=O)OC.
What is the InChIKey of trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is RGMGGENBOWHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O10/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/h8,15,19H,4-7H2,1-3H3.
What are the key properties of trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 348.30 g/mol, XLogP of -1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-hydroxy-1-(2-hydroxyethyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 155931771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).