[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate

C16H23NO11 — CID 101466757

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@]1(C(N)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO11/c1-7(18)24-6-11-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)16(23-5,28-11)15(17)22/h11-14H,6H2,1-5H3,(H2,17,22)/t11-,12+,13+,14-,16+/m1/s1
InChIKeyXTKOEIWTJUERPS-SRTKAIALSA-N
MW405.36 g/mol
LogP-1.43
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 101466757) has the molecular formula C16H23NO11 and a molecular weight of 405.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
PubChem CID101466757
Molecular FormulaC16H23NO11
Molecular Weight405.36 g/mol
Exact Mass405.13
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@]1(C(N)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO11/c1-7(18)24-6-11-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)16(23-5,28-11)15(17)22/h11-14H,6H2,1-5H3,(H2,17,22)/t11-,12+,13+,14-,16+/m1/s1
InChIKeyXTKOEIWTJUERPS-SRTKAIALSA-N
XLogP-1.43
TPSA166.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11262372

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate (CID 101466757) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate is CO[C@]1(C(N)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is XTKOEIWTJUERPS-SRTKAIALSA-N. The full InChI is InChI=1S/C16H23NO11/c1-7(18)24-6-11-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)16(23-5,28-11)15(17)22/h11-14H,6H2,1-5H3,(H2,17,22)/t11-,12+,13+,14-,16+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 405.36 g/mol, XLogP of -1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101466757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).