6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid

C42H66O11 — CID 20632530

About 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid

6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid (PubChem CID 20632530) has the molecular formula C42H66O11 and a molecular weight of 746.98 g/mol. Its IUPAC name is 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
• PubChem CID: 20632530
• Molecular Formula: C42H66O11
• Molecular Weight: 746.98 g/mol
• Exact Mass: 746.46
• IUPAC Name: 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
• SMILES: CCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C42H66O11/c1-11-39(8,33(44)45)23-41(10,35(47)52-37(3,4)5)24-40(9,36(48)53-42-18-25-13-26(19-42)15-27(14-25)20-42)22-38(6,7)34(46)51-31-17-29-28(21-50-32(29)43)16-30(31)49-12-2/h25-31H,11-24H2,1-10H3,(H,44,45)
• InChIKey: OLROPUPOOAIHDX-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.98
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?

The IUPAC name of 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid (CID 20632530) is 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid.

What is the SMILES notation for 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?

The canonical SMILES for 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid is CCOC1CC2COC(=O)C2CC1OC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?

The InChIKey is OLROPUPOOAIHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O11/c1-11-39(8,33(44)45)23-41(10,35(47)52-37(3,4)5)24-40(9,36(48)53-42-18-25-13-26(19-42)15-27(14-25)20-42)22-38(6,7)34(46)51-31-17-29-28(21-50-32(29)43)16-30(31)49-12-2/h25-31H,11-24H2,1-10H3,(H,44,45).

What are the key properties of 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?

6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid has a molecular weight of 746.98 g/mol, XLogP of 7.45, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid is sourced from PubChem (CID 20632530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).