4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one

C19H18O3 — CID 163565108

IUPAC4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one
SMILESCCc1ccc(O)cc1C1=C(O)C2C3=CC=C(CC3)C2C1=O
InChIInChI=1S/C19H18O3/c1-2-10-7-8-13(20)9-14(10)17-18(21)15-11-3-4-12(6-5-11)16(15)19(17)22/h3-4,7-9,15-16,20-21H,2,5-6H2,1H3
InChIKeyFUNGJYPYLVOUJB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.70
Rot. Bonds2

About 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one

4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one (PubChem CID 163565108) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one.

Molecular Properties

Compound Name4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one
PubChem CID163565108
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one
SMILESCCc1ccc(O)cc1C1=C(O)C2C3=CC=C(CC3)C2C1=O
InChIInChI=1S/C19H18O3/c1-2-10-7-8-13(20)9-14(10)17-18(21)15-11-3-4-12(6-5-11)16(15)19(17)22/h3-4,7-9,15-16,20-21H,2,5-6H2,1H3
InChIKeyFUNGJYPYLVOUJB-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one with MolForge

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Related Compounds

4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 76682186
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 147942266
3-(2-ethyl-5-hydroxyphenyl)-4-hydroxy-8-oxaspiro[4.5]dec-3-en-2-one
CID 130179720
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
4-ethylbenzene-1,3-diol
CID 17927
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 77178116
(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 66684407
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 77178053
CID 156645550
CID 156645550
3-amino-4-ethylphenol;hydrochloride
CID 178200309
2-(2,3,4-triethylphenyl)benzene-1,4-diol
CID 101302922

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one?
The IUPAC name of 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one (CID 163565108) is 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one.
What is the SMILES notation for 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one?
The canonical SMILES for 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one is CCc1ccc(O)cc1C1=C(O)C2C3=CC=C(CC3)C2C1=O.
What is the InChIKey of 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one?
The InChIKey is FUNGJYPYLVOUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-10-7-8-13(20)9-14(10)17-18(21)15-11-3-4-12(6-5-11)16(15)19(17)22/h3-4,7-9,15-16,20-21H,2,5-6H2,1H3.
What are the key properties of 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one?
4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-5-hydroxyphenyl)-5-hydroxytricyclo[5.2.2.02,6]undeca-1(9),4,7-trien-3-one is sourced from PubChem (CID 163565108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).