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

C45H69F3O9 — CID 91116037

IUPAC3-(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
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.COC(=O)C(C)(C)CCC(C)(CCC(C)(C)C(=O)OC1(C2CCCC2)CCCC1)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C34H52O8.C11H17F3O/c1-31(2,28(36)39-6)15-17-33(5,30(38)41-25-21-19-23-24(20-21)27(35)40-26(23)25)18-16-32(3,4)29(37)42-34(13-9-10-14-34)22-11-7-8-12-22;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h21-26H,7-20H2,1-6H3;7-9,15H,2-6H2,1H3
InChIKeyONXNTTYTKSYZJB-UHFFFAOYSA-N
MW811.03 g/mol
LogP9.44
Rot. Bonds14

About 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

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 (PubChem CID 91116037) has the molecular formula C45H69F3O9 and a molecular weight of 811.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91116037
Molecular FormulaC45H69F3O9
Molecular Weight811.03 g/mol
Exact Mass810.49
IUPAC Name3-(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
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.COC(=O)C(C)(C)CCC(C)(CCC(C)(C)C(=O)OC1(C2CCCC2)CCCC1)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C34H52O8.C11H17F3O/c1-31(2,28(36)39-6)15-17-33(5,30(38)41-25-21-19-23-24(20-21)27(35)40-26(23)25)18-16-32(3,4)29(37)42-34(13-9-10-14-34)22-11-7-8-12-22;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h21-26H,7-20H2,1-6H3;7-9,15H,2-6H2,1H3
InChIKeyONXNTTYTKSYZJB-UHFFFAOYSA-N
XLogP9.44
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(CC1CC2CCC1C2)C(F)(F)F.COC(=O)C(C)(C)CCC(C)(CCC(C)(C)C(=O)OC1(C2CCCC2)CCCC1)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 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?
The InChIKey is ONXNTTYTKSYZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O8.C11H17F3O/c1-31(2,28(36)39-6)15-17-33(5,30(38)41-25-21-19-23-24(20-21)27(35)40-26(23)25)18-16-32(3,4)29(37)42-34(13-9-10-14-34)22-11-7-8-12-22;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h21-26H,7-20H2,1-6H3;7-9,15H,2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 811.03 g/mol, XLogP of 9.44, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91116037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).