(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C51H55N3O11 — CID 46844679

About (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 46844679) has the molecular formula C51H55N3O11 and a molecular weight of 886.01 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 46844679
• Molecular Formula: C51H55N3O11
• Molecular Weight: 886.01 g/mol
• Exact Mass: 885.38
• IUPAC Name: (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2N=[N+]=[N-])[C@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C51H55N3O11/c1-3-28-57-44-45(58-29-34-16-8-4-9-17-34)46(59-30-35-18-10-5-11-19-35)48(60-31-36-20-12-6-13-21-36)49(47(44)61-32-37-24-26-39(56-2)27-25-37)65-51-41(53-54-52)42(55)43-40(63-51)33-62-50(64-43)38-22-14-7-15-23-38/h3-27,40-51,55H,1,28-33H2,2H3/t40-,41-,42-,43-,44+,45-,46+,47+,48-,49-,50?,51-/m1/s1
• InChIKey: XYFNQZFNOLIXNE-ZZIRZXJYSA-N
• XLogP: 8.19
• TPSA: 161.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.01
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 46844679) is (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2N=[N+]=[N-])[C@H]1OCc1ccc(OC)cc1.

What is the InChIKey of (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is XYFNQZFNOLIXNE-ZZIRZXJYSA-N. The full InChI is InChI=1S/C51H55N3O11/c1-3-28-57-44-45(58-29-34-16-8-4-9-17-34)46(59-30-35-18-10-5-11-19-35)48(60-31-36-20-12-6-13-21-36)49(47(44)61-32-37-24-26-39(56-2)27-25-37)65-51-41(53-54-52)42(55)43-40(63-51)33-62-50(64-43)38-22-14-7-15-23-38/h3-27,40-51,55H,1,28-33H2,2H3/t40-,41-,42-,43-,44+,45-,46+,47+,48-,49-,50?,51-/m1/s1.

What are the key properties of (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 886.01 g/mol, XLogP of 8.19, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 46844679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).