[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate

C19H25NO8 — CID 124801836

IUPAC[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22)/t15-,16+,17-,18+,19-/m1/s1
InChIKeyRHHNTCYTVQANIZ-MTHXSQLBSA-N
MW395.41 g/mol
LogP0.29
Rot. Bonds7

About [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate (PubChem CID 124801836) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
PubChem CID124801836
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22)/t15-,16+,17-,18+,19-/m1/s1
InChIKeyRHHNTCYTVQANIZ-MTHXSQLBSA-N
XLogP0.29
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 7165540
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 100950363

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate (CID 124801836) is [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate is CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is RHHNTCYTVQANIZ-MTHXSQLBSA-N. The full InChI is InChI=1S/C19H25NO8/c1-11(22)20-16-18(27-13(3)24)17(26-12(2)23)15(9-21)28-19(16)25-10-14-7-5-4-6-8-14/h4-8,15-19,21H,9-10H2,1-3H3,(H,20,22)/t15-,16+,17-,18+,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 395.41 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 124801836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).