(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid

C19H23NO9 — CID 23820291

IUPAC(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(C(=O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO9/c1-10(21)20-14-15(27-11(2)22)16(28-12(3)23)17(18(24)25)29-19(14)26-9-13-7-5-4-6-8-13/h4-8,14-17,19H,9H2,1-3H3,(H,20,21)(H,24,25)/t14-,15-,16+,17?,19+/m0/s1
InChIKeyDGLLGMCNJIJRLN-ASCQJNAESA-N
MW409.39 g/mol
LogP0.38
Rot. Bonds7

About (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid

(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid (PubChem CID 23820291) has the molecular formula C19H23NO9 and a molecular weight of 409.39 g/mol. Its IUPAC name is (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
PubChem CID23820291
Molecular FormulaC19H23NO9
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Name(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(C(=O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO9/c1-10(21)20-14-15(27-11(2)22)16(28-12(3)23)17(18(24)25)29-19(14)26-9-13-7-5-4-6-8-13/h4-8,14-17,19H,9H2,1-3H3,(H,20,21)(H,24,25)/t14-,15-,16+,17?,19+/m0/s1
InChIKeyDGLLGMCNJIJRLN-ASCQJNAESA-N
XLogP0.38
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 7165540
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
(2S,3S,4S,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 139611506
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
5-acetamido-4,6-dihydroxy-3-phenylmethoxyoxane-2-carboxylic acid
CID 162992516
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
2-[5-acetamido-3-acetyloxy-2-(octadecylcarbamoyl)-6-phenylmethoxyoxan-4-yl]oxypropanoic acid
CID 3825592
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid (CID 23820291) is (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@H](OCc2ccccc2)OC(C(=O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid?
The InChIKey is DGLLGMCNJIJRLN-ASCQJNAESA-N. The full InChI is InChI=1S/C19H23NO9/c1-10(21)20-14-15(27-11(2)22)16(28-12(3)23)17(18(24)25)29-19(14)26-9-13-7-5-4-6-8-13/h4-8,14-17,19H,9H2,1-3H3,(H,20,21)(H,24,25)/t14-,15-,16+,17?,19+/m0/s1.
What are the key properties of (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid?
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid has a molecular weight of 409.39 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 23820291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).