1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C36H60O8 — CID 20736150

IUPAC1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OCOCC1C2CCC(C2)C1C
InChIInChI=1S/C36H60O8/c1-10-34(7,30(39)43-22-41-19-27-23(2)24-11-12-25(27)17-24)21-35(8,20-32(3,4)29(38)42-16-15-37)31(40)44-28-18-26-13-14-36(28,9)33(26,5)6/h23-28,37H,10-22H2,1-9H3
InChIKeyJAERLTXMGNOVKW-UHFFFAOYSA-N
MW620.87 g/mol
LogP6.71
Rot. Bonds15

About 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20736150) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20736150
Molecular FormulaC36H60O8
Molecular Weight620.87 g/mol
Exact Mass620.43
IUPAC Name1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OCOCC1C2CCC(C2)C1C
InChIInChI=1S/C36H60O8/c1-10-34(7,30(39)43-22-41-19-27-23(2)24-11-12-25(27)17-24)21-35(8,20-32(3,4)29(38)42-16-15-37)31(40)44-28-18-26-13-14-36(28,9)33(26,5)6/h23-28,37H,10-22H2,1-9H3
InChIKeyJAERLTXMGNOVKW-UHFFFAOYSA-N
XLogP6.71
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20736150) is 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OCOCC1C2CCC(C2)C1C.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is JAERLTXMGNOVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O8/c1-10-34(7,30(39)43-22-41-19-27-23(2)24-11-12-25(27)17-24)21-35(8,20-32(3,4)29(38)42-16-15-37)31(40)44-28-18-26-13-14-36(28,9)33(26,5)6/h23-28,37H,10-22H2,1-9H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 620.87 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl] 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20736150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).