(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol

C62H73N3O10 — CID 101003836

About (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol

(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol (PubChem CID 101003836) has the molecular formula C62H73N3O10 and a molecular weight of 1020.28 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
• PubChem CID: 101003836
• Molecular Formula: C62H73N3O10
• Molecular Weight: 1020.28 g/mol
• Exact Mass: 1019.53
• IUPAC Name: (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
• SMILES: CCCCCCCCO[C@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C62H73N3O10/c1-2-3-4-5-6-25-38-68-57-54(66)58(60(72-43-50-34-21-11-22-35-50)61(73-44-51-36-23-12-24-37-51)59(57)71-42-49-32-19-10-20-33-49)75-62-53(64-65-63)56(70-41-48-30-17-9-18-31-48)55(69-40-47-28-15-8-16-29-47)52(74-62)45-67-39-46-26-13-7-14-27-46/h7-24,26-37,52-62,66H,2-6,25,38-45H2,1H3/t52-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-/m1/s1
• InChIKey: HIYQMXXYUSIJBA-KQABULTMSA-N
• XLogP: 12.04
• TPSA: 152.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.28
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol?

The IUPAC name of (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol (CID 101003836) is (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol.

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

The canonical SMILES for (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol is CCCCCCCCO[C@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol?

The InChIKey is HIYQMXXYUSIJBA-KQABULTMSA-N. The full InChI is InChI=1S/C62H73N3O10/c1-2-3-4-5-6-25-38-68-57-54(66)58(60(72-43-50-34-21-11-22-35-50)61(73-44-51-36-23-12-24-37-51)59(57)71-42-49-32-19-10-20-33-49)75-62-53(64-65-63)56(70-41-48-30-17-9-18-31-48)55(69-40-47-28-15-8-16-29-47)52(74-62)45-67-39-46-26-13-7-14-27-46/h7-24,26-37,52-62,66H,2-6,25,38-45H2,1H3/t52-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-/m1/s1.

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

(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 1020.28 g/mol, XLogP of 12.04, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 101003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).