3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

C16H16O5 — CID 140751635

IUPAC3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESCc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O
InChIInChI=1S/C16H16O5/c1-9-6-10(2-4-12(9)18)3-5-13(19)16-14(20)7-11(17)8-15(16)21/h2,4,6-8,17-18,20-21H,3,5H2,1H3
InChIKeyYMMCFIJTOOZSDH-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.63
Rot. Bonds4

About 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 140751635) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
PubChem CID140751635
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESCc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O
InChIInChI=1S/C16H16O5/c1-9-6-10(2-4-12(9)18)3-5-13(19)16-14(20)7-11(17)8-15(16)21/h2,4,6-8,17-18,20-21H,3,5H2,1H3
InChIKeyYMMCFIJTOOZSDH-UHFFFAOYSA-N
XLogP2.63
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;phenol
CID 174620006
1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxy-3-methylphenyl)propan-1-one
CID 53260589
trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate
CID 70567551
1-(2,6-dihydroxy-4-methylphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
CID 22016689
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-methylphenyl)propan-1-one
CID 14826836
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
CID 158576391
3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 129220969
1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione
CID 159303536
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
4-butyl-2-methylphenol
CID 10964856
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
CID 14261270
CID 158607345
CID 158607345

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The IUPAC name of 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 140751635) is 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The canonical SMILES for 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The InChIKey is YMMCFIJTOOZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-6-10(2-4-12(9)18)3-5-13(19)16-14(20)7-11(17)8-15(16)21/h2,4,6-8,17-18,20-21H,3,5H2,1H3.
What are the key properties of 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 288.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 140751635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).