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

C29H39F3O6 — CID 134460793

IUPAC3-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
SMILESCC(OC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)Oc1ccccc1)C(=O)OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C29H39F3O6/c1-18(29(30,31)32)36-23(33)26(2,3)16-28(6,25(35)38-22-15-19-12-13-20(22)14-19)17-27(4,5)24(34)37-21-10-8-7-9-11-21/h7-11,18-20,22H,12-17H2,1-6H3
InChIKeyCCNOTUIYYJFMGQ-UHFFFAOYSA-N
MW540.62 g/mol
LogP6.66
Rot. Bonds10

About 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

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 (PubChem CID 134460793) has the molecular formula C29H39F3O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID134460793
Molecular FormulaC29H39F3O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name3-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
SMILESCC(OC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)Oc1ccccc1)C(=O)OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C29H39F3O6/c1-18(29(30,31)32)36-23(33)26(2,3)16-28(6,25(35)38-22-15-19-12-13-20(22)14-19)17-27(4,5)24(34)37-21-10-8-7-9-11-21/h7-11,18-20,22H,12-17H2,1-6H3
InChIKeyCCNOTUIYYJFMGQ-UHFFFAOYSA-N
XLogP6.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 157075945
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
icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl 2-(4-hydroxyphenyl)propanoate
CID 150736064
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
phenyl 5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentanoate
CID 143527761
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(=O)C(C)(C)CC(C)(CC(C)(C)C(=O)Oc1ccccc1)C(=O)OC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CCNOTUIYYJFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O6/c1-18(29(30,31)32)36-23(33)26(2,3)16-28(6,25(35)38-22-15-19-12-13-20(22)14-19)17-27(4,5)24(34)37-21-10-8-7-9-11-21/h7-11,18-20,22H,12-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 540.62 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134460793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).