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

C19H22NO9- — CID 7165540

IUPAC(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](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)/p-1/t14-,15-,16+,17-,19-/m1/s1
InChIKeyDGLLGMCNJIJRLN-OGJJZOIMSA-M
MW408.38 g/mol
LogP-0.95
Rot. Bonds7

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

(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate (PubChem CID 7165540) has the molecular formula C19H22NO9- and a molecular weight of 408.38 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate
PubChem CID7165540
Molecular FormulaC19H22NO9-
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](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)/p-1/t14-,15-,16+,17-,19-/m1/s1
InChIKeyDGLLGMCNJIJRLN-OGJJZOIMSA-M
XLogP-0.95
TPSA140.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
[(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
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(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
(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
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
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate (CID 7165540) is (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](C(=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate?
The InChIKey is DGLLGMCNJIJRLN-OGJJZOIMSA-M. 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)/p-1/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate?
(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate has a molecular weight of 408.38 g/mol, XLogP of -0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 7165540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).