[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate

C22H25NO12 — CID 142650743

IUPAC[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(OC(=O)Nc2ccc(C=O)cc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C22H25NO12/c1-11(25)30-10-17-18(31-12(2)26)19(32-13(3)27)20(33-14(4)28)21(34-17)35-22(29)23-16-7-5-15(9-24)6-8-16/h5-9,17-21H,10H2,1-4H3,(H,23,29)/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D
InChIKeyLWOKEGNRKQMYOV-KIPFYTNGSA-N
MW499.46 g/mol
LogP1.13
Rot. Bonds12

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

[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 142650743) has the molecular formula C22H25NO12 and a molecular weight of 499.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID142650743
Molecular FormulaC22H25NO12
Molecular Weight499.46 g/mol
Exact Mass499.16
IUPAC Name[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(OC(=O)Nc2ccc(C=O)cc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C22H25NO12/c1-11(25)30-10-17-18(31-12(2)26)19(32-13(3)27)20(33-14(4)28)21(34-17)35-22(29)23-16-7-5-15(9-24)6-8-16/h5-9,17-21H,10H2,1-4H3,(H,23,29)/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D
InChIKeyLWOKEGNRKQMYOV-KIPFYTNGSA-N
XLogP1.13
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829248
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formylphenoxy)-2-(3-oxobutyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 45485875
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
CID 139627234
2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid
CID 141249183
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(prop-2-enylcarbamoyloxy)oxan-2-yl]methyl acetate
CID 10873693
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate (CID 142650743) is [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(OC(=O)Nc2ccc(C=O)cc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is LWOKEGNRKQMYOV-KIPFYTNGSA-N. The full InChI is InChI=1S/C22H25NO12/c1-11(25)30-10-17-18(31-12(2)26)19(32-13(3)27)20(33-14(4)28)21(34-17)35-22(29)23-16-7-5-15(9-24)6-8-16/h5-9,17-21H,10H2,1-4H3,(H,23,29)/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 499.46 g/mol, XLogP of 1.13, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(4-formylphenyl)carbamoyloxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 142650743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).