[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate

C30H37N3O7 — CID 89457548

About [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate

[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate (PubChem CID 89457548) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
• PubChem CID: 89457548
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
• SMILES: CC1OC(C)[C@@H](O[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C30H37N3O7/c1-17-18(2)25(32-33-31)30(38-24(17)16-36-28(34)22-12-8-6-9-13-22)40-27-19(3)26(20(4)37-21(27)5)39-29(35)23-14-10-7-11-15-23/h6-15,17-21,24-27,30H,16H2,1-5H3/t17-,18-,19+,20?,21?,24?,25?,26?,27-,30+/m0/s1
• InChIKey: HHDKHKBFVPXDIR-MMRIGPCDSA-N
• XLogP: 5.57
• TPSA: 129.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate (CID 89457548) is [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate is CC1OC(C)[C@@H](O[C@H]2OC(COC(=O)c3ccccc3)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](C)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

The InChIKey is HHDKHKBFVPXDIR-MMRIGPCDSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-17-18(2)25(32-33-31)30(38-24(17)16-36-28(34)22-12-8-6-9-13-22)40-27-19(3)26(20(4)37-21(27)5)39-29(35)23-14-10-7-11-15-23/h6-15,17-21,24-27,30H,16H2,1-5H3/t17-,18-,19+,20?,21?,24?,25?,26?,27-,30+/m0/s1.

What are the key properties of [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate?

[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate has a molecular weight of 551.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 89457548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).