3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

C38H43F9O6 — CID 134461919

IUPAC3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)OC1C[C@H]2CCC1C2)C(=O)OC1CCc2cc3ccccc3cc2C1
InChIInChI=1S/C38H43F9O6/c1-32(2,29(48)51-27-13-12-24-16-22-8-6-7-9-23(22)17-26(24)18-27)19-34(5,31(50)52-28-15-21-10-11-25(28)14-21)20-33(3,4)30(49)53-35(36(39,40)41,37(42,43)44)38(45,46)47/h6-9,16-17,21,25,27-28H,10-15,18-20H2,1-5H3/t21-,25?,27?,28?,34?/m0/s1
InChIKeyJMVGFJJIUMJGDE-ZMQFHZBVSA-N
MW766.74 g/mol
LogP9.78
Rot. Bonds10

About 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (PubChem CID 134461919) has the molecular formula C38H43F9O6 and a molecular weight of 766.74 g/mol. Its IUPAC name is 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
PubChem CID134461919
Molecular FormulaC38H43F9O6
Molecular Weight766.74 g/mol
Exact Mass766.29
IUPAC Name3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)OC1C[C@H]2CCC1C2)C(=O)OC1CCc2cc3ccccc3cc2C1
InChIInChI=1S/C38H43F9O6/c1-32(2,29(48)51-27-13-12-24-16-22-8-6-7-9-23(22)17-26(24)18-27)19-34(5,31(50)52-28-15-21-10-11-25(28)14-21)20-33(3,4)30(49)53-35(36(39,40)41,37(42,43)44)38(45,46)47/h6-9,16-17,21,25,27-28H,10-15,18-20H2,1-5H3/t21-,25?,27?,28?,34?/m0/s1
InChIKeyJMVGFJJIUMJGDE-ZMQFHZBVSA-N
XLogP9.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (CID 134461919) is 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is CC(C)(CC(C)(CC(C)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)OC1C[C@H]2CCC1C2)C(=O)OC1CCc2cc3ccccc3cc2C1.
What is the InChIKey of 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The InChIKey is JMVGFJJIUMJGDE-ZMQFHZBVSA-N. The full InChI is InChI=1S/C38H43F9O6/c1-32(2,29(48)51-27-13-12-24-16-22-8-6-7-9-23(22)17-26(24)18-27)19-34(5,31(50)52-28-15-21-10-11-25(28)14-21)20-33(3,4)30(49)53-35(36(39,40)41,37(42,43)44)38(45,46)47/h6-9,16-17,21,25,27-28H,10-15,18-20H2,1-5H3/t21-,25?,27?,28?,34?/m0/s1.
What are the key properties of 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate has a molecular weight of 766.74 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(4S)-2-bicyclo[2.2.1]heptanyl] 1-O-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 5-O-(1,2,3,4-tetrahydroanthracen-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134461919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).