[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C42H46N4O15 — CID 100922789

About [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 100922789) has the molecular formula C42H46N4O15 and a molecular weight of 846.84 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 100922789
• Molecular Formula: C42H46N4O15
• Molecular Weight: 846.84 g/mol
• Exact Mass: 846.30
• IUPAC Name: [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](O[C@H]2[C@H](O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](OCCOCCN=[N+]=[N-])O[C@@H]2COCc2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H46N4O15/c1-24(47)56-36-35-31(23-55-40(61-35)27-13-7-4-8-14-27)59-42(37(36)57-25(2)48)60-34-30(22-53-21-26-11-5-3-6-12-26)58-41(54-20-19-52-18-17-44-45-43)32(33(34)49)46-38(50)28-15-9-10-16-29(28)39(46)51/h3-16,30-37,40-42,49H,17-23H2,1-2H3/t30-,31-,32-,33-,34-,35+,36+,37-,40?,41-,42+/m1/s1
• InChIKey: NAMQMFAZVCFWOJ-JGRGGKNOSA-N
• XLogP: 3.38
• TPSA: 232.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.84
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 100922789) is [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](O[C@H]2[C@H](O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](OCCOCCN=[N+]=[N-])O[C@@H]2COCc2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is NAMQMFAZVCFWOJ-JGRGGKNOSA-N. The full InChI is InChI=1S/C42H46N4O15/c1-24(47)56-36-35-31(23-55-40(61-35)27-13-7-4-8-14-27)59-42(37(36)57-25(2)48)60-34-30(22-53-21-26-11-5-3-6-12-26)58-41(54-20-19-52-18-17-44-45-43)32(33(34)49)46-38(50)28-15-9-10-16-29(28)39(46)51/h3-16,30-37,40-42,49H,17-23H2,1-2H3/t30-,31-,32-,33-,34-,35+,36+,37-,40?,41-,42+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 846.84 g/mol, XLogP of 3.38, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 100922789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).