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

C21H26O11 — CID 139829248

IUPAC[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(Oc2ccc(CO)cc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D
InChIKeyHGUDVDQXCUHOED-KIPFYTNGSA-N
MW458.45 g/mol
LogP0.64
Rot. Bonds12

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

[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 139829248) has the molecular formula C21H26O11 and a molecular weight of 458.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID139829248
Molecular FormulaC21H26O11
Molecular Weight458.45 g/mol
Exact Mass458.17
IUPAC Name[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(Oc2ccc(CO)cc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D
InChIKeyHGUDVDQXCUHOED-KIPFYTNGSA-N
XLogP0.64
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829257
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163120021
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate (CID 139829248) is [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]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-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(Oc2ccc(CO)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-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is HGUDVDQXCUHOED-KIPFYTNGSA-N. The full InChI is InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/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-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 458.45 g/mol, XLogP of 0.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 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-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139829248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).