methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C22H31NO14 — CID 134973342

IUPACmethyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(NC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H31NO14/c1-9(24)23-16-18(17(34-12(4)27)15(33-11(3)26)8-32-10(2)25)37-21(22(30)31-7)20(36-14(6)29)19(16)35-13(5)28/h15-21H,8H2,1-7H3,(H,23,24)/t15-,16?,17-,18-,19?,20+,21?/m1/s1
InChIKeyKTRPBKQHLAGYAC-YPGGGJGRSA-N
MW533.48 g/mol
LogP-1.28
Rot. Bonds10

About methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134973342) has the molecular formula C22H31NO14 and a molecular weight of 533.48 g/mol. Its IUPAC name is methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID134973342
Molecular FormulaC22H31NO14
Molecular Weight533.48 g/mol
Exact Mass533.17
IUPAC Namemethyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(NC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H31NO14/c1-9(24)23-16-18(17(34-12(4)27)15(33-11(3)26)8-32-10(2)25)37-21(22(30)31-7)20(36-14(6)29)19(16)35-13(5)28/h15-21H,8H2,1-7H3,(H,23,24)/t15-,16?,17-,18-,19?,20+,21?/m1/s1
InChIKeyKTRPBKQHLAGYAC-YPGGGJGRSA-N
XLogP-1.28
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134973342) is methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(NC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is KTRPBKQHLAGYAC-YPGGGJGRSA-N. The full InChI is InChI=1S/C22H31NO14/c1-9(24)23-16-18(17(34-12(4)27)15(33-11(3)26)8-32-10(2)25)37-21(22(30)31-7)20(36-14(6)29)19(16)35-13(5)28/h15-21H,8H2,1-7H3,(H,23,24)/t15-,16?,17-,18-,19?,20+,21?/m1/s1.
What are the key properties of methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 533.48 g/mol, XLogP of -1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134973342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).