[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate

C29H31NO7 — CID 171126482

IUPAC[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1O
InChIInChI=1S/C29H31NO7/c1-19(31)30-25-27(36-20(2)32)26(33)24(37-28(25)34)18-35-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-28,33-34H,18H2,1-2H3,(H,30,31)/t24-,25+,26+,27-,28-/m0/s1
InChIKeyMETDMERLTNWJJT-WMJDNDCMSA-N
MW505.57 g/mol
LogP2.51
Rot. Bonds8

About [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate (PubChem CID 171126482) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
PubChem CID171126482
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1O
InChIInChI=1S/C29H31NO7/c1-19(31)30-25-27(36-20(2)32)26(33)24(37-28(25)34)18-35-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-28,33-34H,18H2,1-2H3,(H,30,31)/t24-,25+,26+,27-,28-/m0/s1
InChIKeyMETDMERLTNWJJT-WMJDNDCMSA-N
XLogP2.51
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-4,5-dimethoxy-6-(trityloxymethyl)oxan-3-yl]acetamide
CID 171123946
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11456057
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 171127039
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
[(2S,3S,4S,5R,6R)-3-acetyloxy-2-[acetyl(pyrrolidine-1-carbonyl)amino]-5-hydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
CID 101434834
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate (CID 171126482) is [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate is CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
The InChIKey is METDMERLTNWJJT-WMJDNDCMSA-N. The full InChI is InChI=1S/C29H31NO7/c1-19(31)30-25-27(36-20(2)32)26(33)24(37-28(25)34)18-35-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-28,33-34H,18H2,1-2H3,(H,30,31)/t24-,25+,26+,27-,28-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate has a molecular weight of 505.57 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 171126482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).