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

C28H37NO13 — CID 102122567

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(c2cc(C)ccc2OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C28H37NO13/c1-14-9-10-21(36-7)20(11-14)28(27(35)37-8)12-22(39-17(4)32)24(29-15(2)30)26(42-28)25(41-19(6)34)23(40-18(5)33)13-38-16(3)31/h9-11,22-26H,12-13H2,1-8H3,(H,29,30)/t22-,23+,24+,25+,26+,28-/m0/s1
InChIKeyUOXXYKVKMQMGAT-LJXJJVDOSA-N
MW595.60 g/mol
LogP1.02
Rot. Bonds11

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

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 102122567) has the molecular formula C28H37NO13 and a molecular weight of 595.60 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID102122567
Molecular FormulaC28H37NO13
Molecular Weight595.60 g/mol
Exact Mass595.23
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(c2cc(C)ccc2OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C28H37NO13/c1-14-9-10-21(36-7)20(11-14)28(27(35)37-8)12-22(39-17(4)32)24(29-15(2)30)26(42-28)25(41-19(6)34)23(40-18(5)33)13-38-16(3)31/h9-11,22-26H,12-13H2,1-8H3,(H,29,30)/t22-,23+,24+,25+,26+,28-/m0/s1
InChIKeyUOXXYKVKMQMGAT-LJXJJVDOSA-N
XLogP1.02
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 102122567) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(c2cc(C)ccc2OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is UOXXYKVKMQMGAT-LJXJJVDOSA-N. The full InChI is InChI=1S/C28H37NO13/c1-14-9-10-21(36-7)20(11-14)28(27(35)37-8)12-22(39-17(4)32)24(29-15(2)30)26(42-28)25(41-19(6)34)23(40-18(5)33)13-38-16(3)31/h9-11,22-26H,12-13H2,1-8H3,(H,29,30)/t22-,23+,24+,25+,26+,28-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 595.60 g/mol, XLogP of 1.02, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 102122567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).