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

C21H25ClO11 — CID 139829257

IUPAC[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(Oc2ccc(CO)cc2Cl)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C21H25ClO11/c1-10(24)28-9-17-18(29-11(2)25)19(30-12(3)26)20(31-13(4)27)21(33-17)32-16-6-5-14(8-23)7-15(16)22/h5-7,17-21,23H,8-9H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D
InChIKeyMPTINMUIQJABQY-KIPFYTNGSA-N
MW492.90 g/mol
LogP1.29
Rot. Bonds12

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

[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 139829257) has the molecular formula C21H25ClO11 and a molecular weight of 492.90 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID139829257
Molecular FormulaC21H25ClO11
Molecular Weight492.90 g/mol
Exact Mass492.13
IUPAC Name[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(Oc2ccc(CO)cc2Cl)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C21H25ClO11/c1-10(24)28-9-17-18(29-11(2)25)19(30-12(3)26)20(31-13(4)27)21(33-17)32-16-6-5-14(8-23)7-15(16)22/h5-7,17-21,23H,8-9H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D
InChIKeyMPTINMUIQJABQY-KIPFYTNGSA-N
XLogP1.29
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.90
LogP ≤ 51.29
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,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829248
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
CID 56614374
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118601723
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(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) is [(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(Oc2ccc(CO)cc2Cl)[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)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is MPTINMUIQJABQY-KIPFYTNGSA-N. The full InChI is InChI=1S/C21H25ClO11/c1-10(24)28-9-17-18(29-11(2)25)19(30-12(3)26)20(31-13(4)27)21(33-17)32-16-6-5-14(8-23)7-15(16)22/h5-7,17-21,23H,8-9H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 492.90 g/mol, XLogP of 1.29, 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)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139829257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).