(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol

C33H36N12O6 — CID 11445417

About (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol

(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol (PubChem CID 11445417) has the molecular formula C33H36N12O6 and a molecular weight of 696.73 g/mol. Its IUPAC name is (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
• PubChem CID: 11445417
• Molecular Formula: C33H36N12O6
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.29
• IUPAC Name: (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
• SMILES: [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C33H36N12O6/c34-42-38-17-26-31(48-19-22-12-6-2-7-13-22)32(49-20-23-14-8-3-9-15-23)27(41-45-37)33(50-26)51-30-25(40-44-36)16-24(39-43-35)29(28(30)46)47-18-21-10-4-1-5-11-21/h1-15,24-33,46H,16-20H2/t24-,25+,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1
• InChIKey: XQHGFQUTRKJYPQ-GYOPUMEISA-N
• XLogP: 6.96
• TPSA: 261.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?

The IUPAC name of (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol (CID 11445417) is (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol.

What is the SMILES notation for (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?

The canonical SMILES for (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol is [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?

The InChIKey is XQHGFQUTRKJYPQ-GYOPUMEISA-N. The full InChI is InChI=1S/C33H36N12O6/c34-42-38-17-26-31(48-19-22-12-6-2-7-13-22)32(49-20-23-14-8-3-9-15-23)27(41-45-37)33(50-26)51-30-25(40-44-36)16-24(39-43-35)29(28(30)46)47-18-21-10-4-1-5-11-21/h1-15,24-33,46H,16-20H2/t24-,25+,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1.

What are the key properties of (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol?

(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol has a molecular weight of 696.73 g/mol, XLogP of 6.96, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 11445417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).