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

C45H71F3O9 — CID 91434660

IUPAC3-(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
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC1(OC(=O)C(C)(C)CCC(C)(CCC(C)(C)C(=O)OC)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCCCCC1
InChIInChI=1S/C34H54O8.C11H17F3O/c1-8-34(14-12-10-9-11-13-15-34)42-29(37)32(4,5)17-19-33(6,18-16-31(2,3)28(36)39-7)30(38)41-25-22-20-23-24(21-22)27(35)40-26(23)25;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h22-26H,8-21H2,1-7H3;7-9,15H,2-6H2,1H3
InChIKeyBPRWREHCXWUIMF-UHFFFAOYSA-N
MW813.05 g/mol
LogP9.83
Rot. Bonds14

About 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

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 (PubChem CID 91434660) has the molecular formula C45H71F3O9 and a molecular weight of 813.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91434660
Molecular FormulaC45H71F3O9
Molecular Weight813.05 g/mol
Exact Mass812.51
IUPAC Name3-(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
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC1(OC(=O)C(C)(C)CCC(C)(CCC(C)(C)C(=O)OC)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCCCCC1
InChIInChI=1S/C34H54O8.C11H17F3O/c1-8-34(14-12-10-9-11-13-15-34)42-29(37)32(4,5)17-19-33(6,18-16-31(2,3)28(36)39-7)30(38)41-25-22-20-23-24(21-22)27(35)40-26(23)25;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h22-26H,8-21H2,1-7H3;7-9,15H,2-6H2,1H3
InChIKeyBPRWREHCXWUIMF-UHFFFAOYSA-N
XLogP9.83
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 59.83
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-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 with MolForge

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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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(CC1CC2CCC1C2)C(F)(F)F.CCC1(OC(=O)C(C)(C)CCC(C)(CCC(C)(C)C(=O)OC)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCCCCC1.
What is the InChIKey of 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?
The InChIKey is BPRWREHCXWUIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O8.C11H17F3O/c1-8-34(14-12-10-9-11-13-15-34)42-29(37)32(4,5)17-19-33(6,18-16-31(2,3)28(36)39-7)30(38)41-25-22-20-23-24(21-22)27(35)40-26(23)25;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h22-26H,8-21H2,1-7H3;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-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?
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 has a molecular weight of 813.05 g/mol, XLogP of 9.83, 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-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 is sourced from PubChem (CID 91434660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).