[(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate

C20H35N3O12 — CID 158793090

About [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate

[(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate (PubChem CID 158793090) has the molecular formula C20H35N3O12 and a molecular weight of 509.51 g/mol. Its IUPAC name is [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate
• PubChem CID: 158793090
• Molecular Formula: C20H35N3O12
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.22
• IUPAC Name: [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate
• SMILES: COCC1O[C@H](OCC2O[C@H](OC)C(O)[C@@H](OC(=O)CCCCCN=[N+]=[N-])[C@@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H35N3O12/c1-30-8-10-13(25)15(27)16(28)20(34-10)32-9-11-14(26)18(17(29)19(31-2)33-11)35-12(24)6-4-3-5-7-22-23-21/h10-11,13-20,25-29H,3-9H2,1-2H3/t10?,11?,13-,14-,15+,16?,17?,18+,19+,20+/m1/s1
• InChIKey: GVNGMCFUXRDJEV-ZTUXNTMXSA-N
• XLogP: -1.67
• TPSA: 222.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate?

The IUPAC name of [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate (CID 158793090) is [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate.

What is the SMILES notation for [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate?

The canonical SMILES for [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate is COCC1O[C@H](OCC2O[C@H](OC)C(O)[C@@H](OC(=O)CCCCCN=[N+]=[N-])[C@@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate?

The InChIKey is GVNGMCFUXRDJEV-ZTUXNTMXSA-N. The full InChI is InChI=1S/C20H35N3O12/c1-30-8-10-13(25)15(27)16(28)20(34-10)32-9-11-14(26)18(17(29)19(31-2)33-11)35-12(24)6-4-3-5-7-22-23-21/h10-11,13-20,25-29H,3-9H2,1-2H3/t10?,11?,13-,14-,15+,16?,17?,18+,19+,20+/m1/s1.

What are the key properties of [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate?

[(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate has a molecular weight of 509.51 g/mol, XLogP of -1.67, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-3,5-dihydroxy-2-methoxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] 6-azidohexanoate is sourced from PubChem (CID 158793090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).