[2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate

C82H94N4O20 — CID 58339083

About [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate

[2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate (PubChem CID 58339083) has the molecular formula C82H94N4O20 and a molecular weight of 1455.66 g/mol. Its IUPAC name is [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate
• PubChem CID: 58339083
• Molecular Formula: C82H94N4O20
• Molecular Weight: 1455.66 g/mol
• Exact Mass: 1454.65
• IUPAC Name: [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate
• SMILES: CCC1OC(OC2C(CC)OC(OC3C(OC(=O)c4ccccc4)C(NC(=O)OCc4ccccc4)CC(NC(=O)OCc4ccccc4)C3OC3OC4COC(c5ccccc5)OC4C(O)C3C)C2OCCNCCc2ccccc2)C(NC(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)C1C
• InChI: InChI=1S/C82H94N4O20/c1-5-62-51(3)67(101-74(88)57-36-22-11-23-37-57)65(86-82(92)97-49-56-34-20-10-21-35-56)78(98-62)105-71-63(6-2)99-79(73(71)93-45-44-83-43-42-53-28-14-7-15-29-53)106-72-68(102-75(89)58-38-24-12-25-39-58)60(84-80(90)95-47-54-30-16-8-17-31-54)46-61(85-81(91)96-48-55-32-18-9-19-33-55)69(72)103-76-52(4)66(87)70-64(100-76)50-94-77(104-70)59-40-26-13-27-41-59/h7-41,51-52,60-73,76-79,83,87H,5-6,42-50H2,1-4H3,(H,84,90)(H,85,91)(H,86,92)
• InChIKey: GRLMAXNWRYVIPN-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 282.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.66
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate?

The IUPAC name of [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate (CID 58339083) is [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate.

What is the SMILES notation for [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate?

The canonical SMILES for [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate is CCC1OC(OC2C(CC)OC(OC3C(OC(=O)c4ccccc4)C(NC(=O)OCc4ccccc4)CC(NC(=O)OCc4ccccc4)C3OC3OC4COC(c5ccccc5)OC4C(O)C3C)C2OCCNCCc2ccccc2)C(NC(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)C1C.

What is the InChIKey of [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate?

The InChIKey is GRLMAXNWRYVIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H94N4O20/c1-5-62-51(3)67(101-74(88)57-36-22-11-23-37-57)65(86-82(92)97-49-56-34-20-10-21-35-56)78(98-62)105-71-63(6-2)99-79(73(71)93-45-44-83-43-42-53-28-14-7-15-29-53)106-72-68(102-75(89)58-38-24-12-25-39-58)60(84-80(90)95-47-54-30-16-8-17-31-54)46-61(85-81(91)96-48-55-32-18-9-19-33-55)69(72)103-76-52(4)66(87)70-64(100-76)50-94-77(104-70)59-40-26-13-27-41-59/h7-41,51-52,60-73,76-79,83,87H,5-6,42-50H2,1-4H3,(H,84,90)(H,85,91)(H,86,92).

What are the key properties of [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate?

[2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate has a molecular weight of 1455.66 g/mol, XLogP of 10.84, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2-benzoyloxy-6-[(8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-ethyl-4-[2-(2-phenylethylamino)ethoxy]oxolan-3-yl]oxy-6-ethyl-5-methyl-3-(phenylmethoxycarbonylamino)oxan-4-yl] benzoate is sourced from PubChem (CID 58339083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).