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

C17H21NO8 — CID 146027580

IUPAC[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)OC(C(N)=O)[C@H](O)[C@@H]1OCc1ccccc1
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-/m1/s1
InChIKeyWPPNGTHUENTGSV-SALKPKHPSA-N
MW367.35 g/mol
LogP-0.36
Rot. Bonds6

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

[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 146027580) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID146027580
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)OC(C(N)=O)[C@H](O)[C@@H]1OCc1ccccc1
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-/m1/s1
InChIKeyWPPNGTHUENTGSV-SALKPKHPSA-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

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Related Compounds

[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 67553369
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate (CID 146027580) is [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate is CC(=O)OC1[C@H](OC(C)=O)OC(C(N)=O)[C@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is WPPNGTHUENTGSV-SALKPKHPSA-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-/m1/s1.
What are the key properties of [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate?
[(2S,4S,5R)-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 [(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 146027580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).