(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C26H26ClF3O3 — CID 58061114

IUPAC(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C26H26ClF3O3/c1-5-14-6-8-16(33-20-9-7-15(12-19(20)27)26(28,29)30)13-17(14)21-22(31)18-10-11-25(4,23(21)32)24(18,2)3/h6-9,12-13,18,32H,5,10-11H2,1-4H3/t18-,25+/m0/s1
InChIKeyZYIICLPNPYLNPV-AVRWGWEMSA-N
MW478.94 g/mol
LogP8.01
Rot. Bonds4

About (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061114) has the molecular formula C26H26ClF3O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061114
Molecular FormulaC26H26ClF3O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C
InChIInChI=1S/C26H26ClF3O3/c1-5-14-6-8-16(33-20-9-7-15(12-19(20)27)26(28,29)30)13-17(14)21-22(31)18-10-11-25(4,23(21)32)24(18,2)3/h6-9,12-13,18,32H,5,10-11H2,1-4H3/t18-,25+/m0/s1
InChIKeyZYIICLPNPYLNPV-AVRWGWEMSA-N
XLogP8.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061114) is (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@@H](C1=O)C2(C)C.
What is the InChIKey of (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ZYIICLPNPYLNPV-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H26ClF3O3/c1-5-14-6-8-16(33-20-9-7-15(12-19(20)27)26(28,29)30)13-17(14)21-22(31)18-10-11-25(4,23(21)32)24(18,2)3/h6-9,12-13,18,32H,5,10-11H2,1-4H3/t18-,25+/m0/s1.
What are the key properties of (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 478.94 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).