3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid

C41H66O7 — CID 20736153

IUPAC3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
SMILESCCC(C)(CC(C)(C(=O)OC1CC2CCC1(C)C2(C)C)C1C2CCC(C2)C1CC(C)(C)C(=O)O)C(=O)OCOCC1C2CCC(C2)C1C
InChIInChI=1S/C41H66O7/c1-10-39(7,35(44)47-23-46-21-31-24(2)25-11-12-27(31)17-25)22-40(8,36(45)48-32-19-29-15-16-41(32,9)38(29,5)6)33-28-14-13-26(18-28)30(33)20-37(3,4)34(42)43/h24-33H,10-23H2,1-9H3,(H,42,43)
InChIKeyDSGZYZARRPMJHB-UHFFFAOYSA-N
MW670.97 g/mol
LogP8.92
Rot. Bonds14

About 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid

3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid (PubChem CID 20736153) has the molecular formula C41H66O7 and a molecular weight of 670.97 g/mol. Its IUPAC name is 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
PubChem CID20736153
Molecular FormulaC41H66O7
Molecular Weight670.97 g/mol
Exact Mass670.48
IUPAC Name3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
SMILESCCC(C)(CC(C)(C(=O)OC1CC2CCC1(C)C2(C)C)C1C2CCC(C2)C1CC(C)(C)C(=O)O)C(=O)OCOCC1C2CCC(C2)C1C
InChIInChI=1S/C41H66O7/c1-10-39(7,35(44)47-23-46-21-31-24(2)25-11-12-27(31)17-25)22-40(8,36(45)48-32-19-29-15-16-41(32,9)38(29,5)6)33-28-14-13-26(18-28)30(33)20-37(3,4)34(42)43/h24-33H,10-23H2,1-9H3,(H,42,43)
InChIKeyDSGZYZARRPMJHB-UHFFFAOYSA-N
XLogP8.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.97
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid (CID 20736153) is 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid is CCC(C)(CC(C)(C(=O)OC1CC2CCC1(C)C2(C)C)C1C2CCC(C2)C1CC(C)(C)C(=O)O)C(=O)OCOCC1C2CCC(C2)C1C.
What is the InChIKey of 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
The InChIKey is DSGZYZARRPMJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O7/c1-10-39(7,35(44)47-23-46-21-31-24(2)25-11-12-27(31)17-25)22-40(8,36(45)48-32-19-29-15-16-41(32,9)38(29,5)6)33-28-14-13-26(18-28)30(33)20-37(3,4)34(42)43/h24-33H,10-23H2,1-9H3,(H,42,43).
What are the key properties of 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid has a molecular weight of 670.97 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,4-dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20736153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).