[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate

C17H24O10 — CID 139627234

IUPAC[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(OC(=O)C[2H])[C@H](OCC=C)[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C17H24O10/c1-6-7-22-16-15(25-11(4)20)14(24-10(3)19)13(8-23-9(2)18)27-17(16)26-12(5)21/h6,13-17H,1,7-8H2,2-5H3/t13-,14+,15+,16-,17?/m1/s1/i2D,3D,4D,5D
InChIKeyZGQAJJJRJQCDQU-MFELFSRESA-N
MW392.39 g/mol
LogP0.27
Rot. Bonds12

About [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate

[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate (PubChem CID 139627234) has the molecular formula C17H24O10 and a molecular weight of 392.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
PubChem CID139627234
Molecular FormulaC17H24O10
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(OC(=O)C[2H])[C@H](OCC=C)[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C17H24O10/c1-6-7-22-16-15(25-11(4)20)14(24-10(3)19)13(8-23-9(2)18)27-17(16)26-12(5)21/h6,13-17H,1,7-8H2,2-5H3/t13-,14+,15+,16-,17?/m1/s1/i2D,3D,4D,5D
InChIKeyZGQAJJJRJQCDQU-MFELFSRESA-N
XLogP0.27
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate 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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid
CID 141249183
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate (CID 139627234) is [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(OC(=O)C[2H])[C@H](OCC=C)[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is ZGQAJJJRJQCDQU-MFELFSRESA-N. The full InChI is InChI=1S/C17H24O10/c1-6-7-22-16-15(25-11(4)20)14(24-10(3)19)13(8-23-9(2)18)27-17(16)26-12(5)21/h6,13-17H,1,7-8H2,2-5H3/t13-,14+,15+,16-,17?/m1/s1/i2D,3D,4D,5D.
What are the key properties of [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 392.39 g/mol, XLogP of 0.27, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139627234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).