[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate

C11H18O8 — CID 57042888

IUPAC[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate
SMILESCOC1(OC)O[C@H](CO)[C@@H](O)[C@H]1OC(=O)CC(C)=O
InChIInChI=1S/C11H18O8/c1-6(13)4-8(14)18-10-9(15)7(5-12)19-11(10,16-2)17-3/h7,9-10,12,15H,4-5H2,1-3H3/t7-,9-,10-/m1/s1
InChIKeyGHALLIKBNQGETL-SZEHBUNVSA-N
MW278.26 g/mol
LogP-1.42
Rot. Bonds6

About [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate

[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate (PubChem CID 57042888) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate
PubChem CID57042888
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate
SMILESCOC1(OC)O[C@H](CO)[C@@H](O)[C@H]1OC(=O)CC(C)=O
InChIInChI=1S/C11H18O8/c1-6(13)4-8(14)18-10-9(15)7(5-12)19-11(10,16-2)17-3/h7,9-10,12,15H,4-5H2,1-3H3/t7-,9-,10-/m1/s1
InChIKeyGHALLIKBNQGETL-SZEHBUNVSA-N
XLogP-1.42
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 11694592
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
(2R,3R,4S,5R)-2-ethyl-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 89336790
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
CID 174916600
N-[(3R,4R,5S,6S)-5-aminooxy-4-hydroxy-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]acetamide
CID 156617179
(2R,3R,4S,5S,6R)-N-heptyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxamide
CID 67856227
sulfuric acid;N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 141457173

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate?
The IUPAC name of [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate (CID 57042888) is [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate.
What is the SMILES notation for [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate?
The canonical SMILES for [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate is COC1(OC)O[C@H](CO)[C@@H](O)[C@H]1OC(=O)CC(C)=O.
What is the InChIKey of [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate?
The InChIKey is GHALLIKBNQGETL-SZEHBUNVSA-N. The full InChI is InChI=1S/C11H18O8/c1-6(13)4-8(14)18-10-9(15)7(5-12)19-11(10,16-2)17-3/h7,9-10,12,15H,4-5H2,1-3H3/t7-,9-,10-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate?
[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate has a molecular weight of 278.26 g/mol, XLogP of -1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate is sourced from PubChem (CID 57042888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).