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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid

C45H70O11 — CID 20632541

IUPAC2-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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1OC(C)C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C45H70O11/c1-13-42(9,36(47)48)22-44(11,38(50)55-40(4,5)6)23-43(10,39(51)56-45(12)19-25-17-31(45)27-16-14-15-26(25)27)21-41(7,8)37(49)54-34-29-18-28(33(34)53-24(2)3)30-20-52-35(46)32(29)30/h24-34H,13-23H2,1-12H3,(H,47,48)
InChIKeyFKXPQXZQWCYBGC-UHFFFAOYSA-N
MW787.04 g/mol
LogP7.94
Rot. Bonds15

About 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid

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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid (PubChem CID 20632541) has the molecular formula C45H70O11 and a molecular weight of 787.04 g/mol. Its IUPAC name is 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid.

Molecular Properties

Compound Name2-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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid
PubChem CID20632541
Molecular FormulaC45H70O11
Molecular Weight787.04 g/mol
Exact Mass786.49
IUPAC Name2-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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1OC(C)C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C45H70O11/c1-13-42(9,36(47)48)22-44(11,38(50)55-40(4,5)6)23-43(10,39(51)56-45(12)19-25-17-31(45)27-16-14-15-26(25)27)21-41(7,8)37(49)54-34-29-18-28(33(34)53-24(2)3)30-20-52-35(46)32(29)30/h24-34H,13-23H2,1-12H3,(H,47,48)
InChIKeyFKXPQXZQWCYBGC-UHFFFAOYSA-N
XLogP7.94
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid with MolForge

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Related Compounds

1-O-(1-methylcyclopentyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58241628
1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate
CID 59237787
5-O-(1-methylcyclopentyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59414743
1-O-(1-methylcyclopentyl) 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-O-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 1,1,2,3-tetramethylbutane-1,2,3-tricarboxylate
CID 89657891
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1-O-(1-cyclopentylcyclopentyl) 7-O-methyl 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate
CID 91116037
(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91127395
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1-O-(1-ethylcyclooctyl) 7-O-methyl 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,4,7-tetramethyloctane-1,4,7-tricarboxylate
CID 91434660
2,3-Dimethylbicyclo[2.2.1]heptane;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 160253138
(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 161524958
6-[2-Ethyl-5-[[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]oxy]-2,4,4-trimethyl-5-oxopentanoyl]oxy-5-hydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 18724143
5-O-(2-hydroxyethyl) 3-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 18730256
6-[3-[4-[3-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 20632531

Frequently Asked Questions

What is the IUPAC name of 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid?
The IUPAC name of 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid (CID 20632541) is 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid.
What is the SMILES notation for 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid?
The canonical SMILES for 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC(C3COC(=O)C32)C1OC(C)C)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid?
The InChIKey is FKXPQXZQWCYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O11/c1-13-42(9,36(47)48)22-44(11,38(50)55-40(4,5)6)23-43(10,39(51)56-45(12)19-25-17-31(45)27-16-14-15-26(25)27)21-41(7,8)37(49)54-34-29-18-28(33(34)53-24(2)3)30-20-52-35(46)32(29)30/h24-34H,13-23H2,1-12H3,(H,47,48).
What are the key properties of 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid?
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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid has a molecular weight of 787.04 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-oxo-9-[(5-oxo-9-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]nonanoic acid is sourced from PubChem (CID 20632541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).