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

C17H21NO8 — CID 66886626

IUPAC[(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](C(N)=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H21NO8/c1-9(19)24-15-13(23-8-11-6-4-3-5-7-11)12(21)14(16(18)22)26-17(15)25-10(2)20/h3-7,12-15,17,21H,8H2,1-2H3,(H2,18,22)/t12-,13-,14+,15+,17-/m0/s1
InChIKeyWPPNGTHUENTGSV-XGYYKPKNSA-N
MW367.35 g/mol
LogP-0.36
Rot. Bonds6

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

[(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 66886626) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID66886626
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name[(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](C(N)=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H21NO8/c1-9(19)24-15-13(23-8-11-6-4-3-5-7-11)12(21)14(16(18)22)26-17(15)25-10(2)20/h3-7,12-15,17,21H,8H2,1-2H3,(H2,18,22)/t12-,13-,14+,15+,17-/m0/s1
InChIKeyWPPNGTHUENTGSV-XGYYKPKNSA-N
XLogP-0.36
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

NCGC00385280-01_C14H19NO7_(2R)-2-(beta-D-Glucopyranosyloxy)-2-phenylacetamide
CID 51136574
NCGC00380900-01_C20H29NO12_2-{[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-phenylacetamide
CID 11248520
O-beta-D-Gentiobiosyl-D-(-)-mandelamide
CID 181802
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
CID 54040250
Lucuminamide
CID 77634301
benzyl alpha-D-glucopyranuronate
CID 97302335
(2R)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetamide
CID 90664212
NYLIDRIN_met023
CID 171114881
CYCLANDELATE_met015
CID 171115072
(2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetamide
CID 10503483
5-acetamido-3,4-diacetoxy-6-(benzyloxy)tetrahydro-2H-pyran-2-carboxylic acid
CID 4441536
(2R,3S,4R,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 11146089

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate (CID 66886626) is [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@H]1O[C@@H](C(N)=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is WPPNGTHUENTGSV-XGYYKPKNSA-N. The full InChI is InChI=1S/C17H21NO8/c1-9(19)24-15-13(23-8-11-6-4-3-5-7-11)12(21)14(16(18)22)26-17(15)25-10(2)20/h3-7,12-15,17,21H,8H2,1-2H3,(H2,18,22)/t12-,13-,14+,15+,17-/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 367.35 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 66886626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).