3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one

C26H27F3O3 — CID 173488943

IUPAC3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C(=CO)C(=O)[C@@H]2C3O[C@@H](CC3c3cccc(C(F)(F)F)c3)[C@H]2C)c(C)c1
InChIInChI=1S/C26H27F3O3/c1-13-8-14(2)22(15(3)9-13)20(12-30)24(31)23-16(4)21-11-19(25(23)32-21)17-6-5-7-18(10-17)26(27,28)29/h5-10,12,16,19,21,23,25,30H,11H2,1-4H3/t16-,19?,21+,23-,25?/m1/s1
InChIKeyLPNNKIBADJIPPC-YXNQBKTCSA-N
MW444.49 g/mol
LogP6.31
Rot. Bonds4

About 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one

3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one (PubChem CID 173488943) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one
PubChem CID173488943
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C(=CO)C(=O)[C@@H]2C3O[C@@H](CC3c3cccc(C(F)(F)F)c3)[C@H]2C)c(C)c1
InChIInChI=1S/C26H27F3O3/c1-13-8-14(2)22(15(3)9-13)20(12-30)24(31)23-16(4)21-11-19(25(23)32-21)17-6-5-7-18(10-17)26(27,28)29/h5-10,12,16,19,21,23,25,30H,11H2,1-4H3/t16-,19?,21+,23-,25?/m1/s1
InChIKeyLPNNKIBADJIPPC-YXNQBKTCSA-N
XLogP6.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one (CID 173488943) is 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one is Cc1cc(C)c(C(=CO)C(=O)[C@@H]2C3O[C@@H](CC3c3cccc(C(F)(F)F)c3)[C@H]2C)c(C)c1.
What is the InChIKey of 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The InChIKey is LPNNKIBADJIPPC-YXNQBKTCSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-13-8-14(2)22(15(3)9-13)20(12-30)24(31)23-16(4)21-11-19(25(23)32-21)17-6-5-7-18(10-17)26(27,28)29/h5-10,12,16,19,21,23,25,30H,11H2,1-4H3/t16-,19?,21+,23-,25?/m1/s1.
What are the key properties of 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one?
3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one has a molecular weight of 444.49 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2S,3S,4S)-3-methyl-6-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-(2,4,6-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 173488943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).