methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

C26H30N2O18 — CID 10842048

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 10842048) has the molecular formula C26H30N2O18 and a molecular weight of 658.52 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
• PubChem CID: 10842048
• Molecular Formula: C26H30N2O18
• Molecular Weight: 658.52 g/mol
• Exact Mass: 658.15
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N[C@@H](OC(C)=O)C(=O)OC)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H30N2O18/c1-11(29)41-18-19(42-12(2)30)21(43-13(3)31)25(46-20(18)23(33)38-5)45-17-8-7-15(9-16(17)28(36)37)10-40-26(35)27-22(24(34)39-6)44-14(4)32/h7-9,18-22,25H,10H2,1-6H3,(H,27,35)/t18-,19-,20-,21+,22-,25+/m0/s1
• InChIKey: RIDQIZXGCBKOAY-PLRCLDARSA-N
• XLogP: -0.05
• TPSA: 257.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.52
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 10842048) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N[C@@H](OC(C)=O)C(=O)OC)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?

The InChIKey is RIDQIZXGCBKOAY-PLRCLDARSA-N. The full InChI is InChI=1S/C26H30N2O18/c1-11(29)41-18-19(42-12(2)30)21(43-13(3)31)25(46-20(18)23(33)38-5)45-17-8-7-15(9-16(17)28(36)37)10-40-26(35)27-22(24(34)39-6)44-14(4)32/h7-9,18-22,25H,10H2,1-6H3,(H,27,35)/t18-,19-,20-,21+,22-,25+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 658.52 g/mol, XLogP of -0.05, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 10842048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).