[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate

C28H34F3NO4 — CID 166627095

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C28H34F3NO4/c1-7-25(5)13-20(33)26(6)16(3)10-11-27(12-15(2)21(34)22(26)27)17(4)23(25)36-24(35)19-9-8-18(14-32-19)28(29,30)31/h7-9,14,16-17,20,22-23,33H,1-2,10-13H2,3-6H3/t16-,17+,20-,22+,23+,25-,26+,27+/m1/s1
InChIKeyAZHBLALKFWZYPM-YEISCXORSA-N
MW505.58 g/mol
LogP5.79
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 166627095) has the molecular formula C28H34F3NO4 and a molecular weight of 505.58 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID166627095
Molecular FormulaC28H34F3NO4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C28H34F3NO4/c1-7-25(5)13-20(33)26(6)16(3)10-11-27(12-15(2)21(34)22(26)27)17(4)23(25)36-24(35)19-9-8-18(14-32-19)28(29,30)31/h7-9,14,16-17,20,22-23,33H,1-2,10-13H2,3-6H3/t16-,17+,20-,22+,23+,25-,26+,27+/m1/s1
InChIKeyAZHBLALKFWZYPM-YEISCXORSA-N
XLogP5.79
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate (CID 166627095) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate is C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is AZHBLALKFWZYPM-YEISCXORSA-N. The full InChI is InChI=1S/C28H34F3NO4/c1-7-25(5)13-20(33)26(6)16(3)10-11-27(12-15(2)21(34)22(26)27)17(4)23(25)36-24(35)19-9-8-18(14-32-19)28(29,30)31/h7-9,14,16-17,20,22-23,33H,1-2,10-13H2,3-6H3/t16-,17+,20-,22+,23+,25-,26+,27+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 166627095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).