(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C25H26BrClO3 — CID 58061331

IUPAC(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(Br)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@H](C1=O)C2(C)C
InChIInChI=1S/C25H26BrClO3/c1-5-14-6-8-16(30-20-9-7-15(26)12-19(20)27)13-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,29H,5,10-11H2,1-4H3/t18-,25-/m1/s1
InChIKeyFFJWAXNBYHSOCR-IQGLISFBSA-N
MW489.84 g/mol
LogP7.75
Rot. Bonds4

About (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061331) has the molecular formula C25H26BrClO3 and a molecular weight of 489.84 g/mol. Its IUPAC name is (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061331
Molecular FormulaC25H26BrClO3
Molecular Weight489.84 g/mol
Exact Mass488.08
IUPAC Name(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(Br)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@H](C1=O)C2(C)C
InChIInChI=1S/C25H26BrClO3/c1-5-14-6-8-16(30-20-9-7-15(26)12-19(20)27)13-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,29H,5,10-11H2,1-4H3/t18-,25-/m1/s1
InChIKeyFFJWAXNBYHSOCR-IQGLISFBSA-N
XLogP7.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061053
3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 90888103
2-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061014
2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061379
4-[5-(2-chloro-4-fluorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061209
(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 88576254
4-[5-(2-chlorophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061083
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061457
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061160
2-[5-(4-chlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061273
(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 123216919

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061331) is (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2ccc(Br)cc2Cl)cc1C1=C(O)[C@@]2(C)CC[C@H](C1=O)C2(C)C.
What is the InChIKey of (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is FFJWAXNBYHSOCR-IQGLISFBSA-N. The full InChI is InChI=1S/C25H26BrClO3/c1-5-14-6-8-16(30-20-9-7-15(26)12-19(20)27)13-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,29H,5,10-11H2,1-4H3/t18-,25-/m1/s1.
What are the key properties of (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 489.84 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).