6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid

C42H64O11 — CID 20632538

IUPAC6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1OC)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C42H64O11/c1-11-39(7,33(44)45)21-41(9,35(47)52-37(2,3)4)22-40(8,36(48)53-42-16-23-12-24(17-42)14-25(13-23)18-42)20-38(5,6)34(46)51-31-27-15-26(30(31)49-10)28-19-50-32(43)29(27)28/h23-31H,11-22H2,1-10H3,(H,44,45)
InChIKeyLFCLKPBPDNWBLP-UHFFFAOYSA-N
MW744.96 g/mol
LogP6.92
Rot. Bonds14

About 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid

6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid (PubChem CID 20632538) has the molecular formula C42H64O11 and a molecular weight of 744.96 g/mol. Its IUPAC name is 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid.

Molecular Properties

Compound Name6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
PubChem CID20632538
Molecular FormulaC42H64O11
Molecular Weight744.96 g/mol
Exact Mass744.44
IUPAC Name6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1OC)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C42H64O11/c1-11-39(7,33(44)45)21-41(9,35(47)52-37(2,3)4)22-40(8,36(48)53-42-16-23-12-24(17-42)14-25(13-23)18-42)20-38(5,6)34(46)51-31-27-15-26(30(31)49-10)28-19-50-32(43)29(27)28/h23-31H,11-22H2,1-10H3,(H,44,45)
InChIKeyLFCLKPBPDNWBLP-UHFFFAOYSA-N
XLogP6.92
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
5-O-tert-butyl 1-O-(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632546
2-ethyl-9-[(9-hydroxy-5-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid;2-ethyl-9-[(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid
CID 159818675
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]-6-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-9-oxononanoic acid
CID 20632545
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798
5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632527
8,9-dimethoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 58868408
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 159781682
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate
CID 144554427
1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 158970368
[2-[(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpentanoate
CID 144692153
1-adamantyl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(2,2-dimethylbutanoyloxy)butanoic acid;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 157251950

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?
The IUPAC name of 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid (CID 20632538) is 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid.
What is the SMILES notation for 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?
The canonical SMILES for 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1OC)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?
The InChIKey is LFCLKPBPDNWBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O11/c1-11-39(7,33(44)45)21-41(9,35(47)52-37(2,3)4)22-40(8,36(48)53-42-16-23-12-24(17-42)14-25(13-23)18-42)20-38(5,6)34(46)51-31-27-15-26(30(31)49-10)28-19-50-32(43)29(27)28/h23-31H,11-22H2,1-10H3,(H,44,45).
What are the key properties of 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid?
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid has a molecular weight of 744.96 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid is sourced from PubChem (CID 20632538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).