[(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate

C53H67NO11 — CID 10629544

About [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate (PubChem CID 10629544) has the molecular formula C53H67NO11 and a molecular weight of 894.11 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate
• PubChem CID: 10629544
• Molecular Formula: C53H67NO11
• Molecular Weight: 894.11 g/mol
• Exact Mass: 893.47
• IUPAC Name: [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate
• SMILES: CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
• InChI: InChI=1S/C53H67NO11/c1-4-5-6-7-8-21-30-58-53-46(54-37(2)55)50(59-33-40-24-15-10-16-25-40)49(45(64-53)36-57-32-39-22-13-9-14-23-39)63-44-31-43-35-61-52(42-28-19-12-20-29-42)65-47(43)51(48(44)62-38(3)56)60-34-41-26-17-11-18-27-41/h9-20,22-29,43-53H,4-8,21,30-36H2,1-3H3,(H,54,55)/t43-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-/m1/s1
• InChIKey: HQXUPTKVDHFQDP-KPILUCLQSA-N
• XLogP: 8.80
• TPSA: 129.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.11
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate?

The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate (CID 10629544) is [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate.

What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate?

The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate is CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate?

The InChIKey is HQXUPTKVDHFQDP-KPILUCLQSA-N. The full InChI is InChI=1S/C53H67NO11/c1-4-5-6-7-8-21-30-58-53-46(54-37(2)55)50(59-33-40-24-15-10-16-25-40)49(45(64-53)36-57-32-39-22-13-9-14-23-39)63-44-31-43-35-61-52(42-28-19-12-20-29-42)65-47(43)51(48(44)62-38(3)56)60-34-41-26-17-11-18-27-41/h9-20,22-29,43-53H,4-8,21,30-36H2,1-3H3,(H,54,55)/t43-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-/m1/s1.

What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate?

[(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate has a molecular weight of 894.11 g/mol, XLogP of 8.80, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 10629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).