1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

C43H48F6O6 — CID 134461978

IUPAC1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C43H48F6O6/c1-39(2,36(50)53-20-33(42(44,45)46)43(47,48)49)21-41(5,38(52)55-32-19-29-18-31(32)35-27-11-10-26(16-27)34(29)35)22-40(3,4)37(51)54-30-13-12-25-14-23-8-6-7-9-24(23)15-28(25)17-30/h6-9,12-15,17,26-27,29,31-35H,10-11,16,18-22H2,1-5H3
InChIKeyGFWYYSOLOXYFRT-UHFFFAOYSA-N
MW774.84 g/mol
LogP10.64
Rot. Bonds11

About 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (PubChem CID 134461978) has the molecular formula C43H48F6O6 and a molecular weight of 774.84 g/mol. Its IUPAC name is 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
PubChem CID134461978
Molecular FormulaC43H48F6O6
Molecular Weight774.84 g/mol
Exact Mass774.34
IUPAC Name1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C43H48F6O6/c1-39(2,36(50)53-20-33(42(44,45)46)43(47,48)49)21-41(5,38(52)55-32-19-29-18-31(32)35-27-11-10-26(16-27)34(29)35)22-40(3,4)37(51)54-30-13-12-25-14-23-8-6-7-9-24(23)15-28(25)17-30/h6-9,12-15,17,26-27,29,31-35H,10-11,16,18-22H2,1-5H3
InChIKeyGFWYYSOLOXYFRT-UHFFFAOYSA-N
XLogP10.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-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

Related Compounds

3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461962
1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461971
1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460769
1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 159487445
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-phenyl 5-O-(1,1,1-trifluoropropan-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460793
benzyl 2-methylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 91041600
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
CID 59876603
3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
CID 58817084
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667

Frequently Asked Questions

What is the IUPAC name of 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (CID 134461978) is 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The InChIKey is GFWYYSOLOXYFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F6O6/c1-39(2,36(50)53-20-33(42(44,45)46)43(47,48)49)21-41(5,38(52)55-32-19-29-18-31(32)35-27-11-10-26(16-27)34(29)35)22-40(3,4)37(51)54-30-13-12-25-14-23-8-6-7-9-24(23)15-28(25)17-30/h6-9,12-15,17,26-27,29,31-35H,10-11,16,18-22H2,1-5H3.
What are the key properties of 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate has a molecular weight of 774.84 g/mol, XLogP of 10.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134461978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).