(6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C47H83N3O8 — CID 122483652

About (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 122483652) has the molecular formula C47H83N3O8 and a molecular weight of 818.19 g/mol. Its IUPAC name is (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 122483652
• Molecular Formula: C47H83N3O8
• Molecular Weight: 818.19 g/mol
• Exact Mass: 817.62
• IUPAC Name: (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCCCCCCCCCCCCC[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCCCC)C1OCCCC)N=[N+]=[N-]
• InChI: InChI=1S/C47H83N3O8/c1-6-11-16-17-18-19-20-21-22-23-24-28-31-40(51-32-12-7-2)42(52-33-13-8-3)39(49-50-48)36-55-47-45(54-35-15-10-5)44(53-34-14-9-4)43-41(57-47)37-56-46(58-43)38-29-26-25-27-30-38/h25-27,29-30,39-47H,6-24,28,31-37H2,1-5H3/t39-,40+,41?,42-,43-,44-,45?,46?,47-/m0/s1
• InChIKey: XTNCAOGZTSJXIC-NPRHISEESA-N
• XLogP: 12.35
• TPSA: 122.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.19
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 122483652) is (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCCCCCCCCCCC[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](OCCCC)C1OCCCC)N=[N+]=[N-].

What is the InChIKey of (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is XTNCAOGZTSJXIC-NPRHISEESA-N. The full InChI is InChI=1S/C47H83N3O8/c1-6-11-16-17-18-19-20-21-22-23-24-28-31-40(51-32-12-7-2)42(52-33-13-8-3)39(49-50-48)36-55-47-45(54-35-15-10-5)44(53-34-14-9-4)43-41(57-47)37-56-46(58-43)38-29-26-25-27-30-38/h25-27,29-30,39-47H,6-24,28,31-37H2,1-5H3/t39-,40+,41?,42-,43-,44-,45?,46?,47-/m0/s1.

What are the key properties of (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 818.19 g/mol, XLogP of 12.35, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 122483652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).