methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate

C16H25NO11 — CID 118928142

IUPACmethyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)CC(O)C(N)C([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)O1
InChIInChI=1S/C16H25NO11/c1-7(19)25-11(6-18)13(26-8(2)20)14-12(17)10(22)5-16(28-14,15(23)24-4)27-9(3)21/h10-14,18,22H,5-6,17H2,1-4H3/t10?,11-,12?,13-,14?,16?/m1/s1
InChIKeyQCJFKURBOCAYRU-JRDYGXCNSA-N
MW407.37 g/mol
LogP-2.25
Rot. Bonds7

About methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate

methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 118928142) has the molecular formula C16H25NO11 and a molecular weight of 407.37 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate
PubChem CID118928142
Molecular FormulaC16H25NO11
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Namemethyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)CC(O)C(N)C([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)O1
InChIInChI=1S/C16H25NO11/c1-7(19)25-11(6-18)13(26-8(2)20)14-12(17)10(22)5-16(28-14,15(23)24-4)27-9(3)21/h10-14,18,22H,5-6,17H2,1-4H3/t10?,11-,12?,13-,14?,16?/m1/s1
InChIKeyQCJFKURBOCAYRU-JRDYGXCNSA-N
XLogP-2.25
TPSA180.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate with MolForge

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Related Compounds

sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118691047
methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 46237710
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15109769
methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 123340357
methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl 5-amino-4-azido-6-(1,2-diacetyloxy-3-hydroxypropyl)-2,3-difluorooxane-2-carboxylate
CID 118136143
methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118287440
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
methyl (2R,4S,5R)-5-acetamido-2,4-diacetyloxy-6-[(1R,2S)-1,2-diacetyloxy-3-(2,2,3,3,3-pentafluoropropylsulfanyl)propyl]oxane-2-carboxylate
CID 24811952

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate (CID 118928142) is methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate is COC(=O)C1(OC(C)=O)CC(O)C(N)C([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)O1.
What is the InChIKey of methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate?
The InChIKey is QCJFKURBOCAYRU-JRDYGXCNSA-N. The full InChI is InChI=1S/C16H25NO11/c1-7(19)25-11(6-18)13(26-8(2)20)14-12(17)10(22)5-16(28-14,15(23)24-4)27-9(3)21/h10-14,18,22H,5-6,17H2,1-4H3/t10?,11-,12?,13-,14?,16?/m1/s1.
What are the key properties of methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate?
methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 407.37 g/mol, XLogP of -2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-amino-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 118928142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).