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

C17H24O10 — CID 139777891

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

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

[(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate (PubChem CID 139777891) has the molecular formula C17H24O10 and a molecular weight of 392.39 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
PubChem CID139777891
Molecular FormulaC17H24O10
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name[(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(OCC=C)[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15+,16+,17?/m1/s1/i2D,3D,4D,5D
InChIKeyCRUHDGOVWKFJBM-CWUXFDKESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate (CID 139777891) is [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(OCC=C)[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is CRUHDGOVWKFJBM-CWUXFDKESA-N. The full InChI is InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/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,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-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,3R,4S,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139777891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).