2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol

C19H18O6 — CID 166761343

IUPAC2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol
SMILESCC(c1ccc(O)cc1O)(c1c(O)cc(O)cc1O)C1C=CC(O)=C1
InChIInChI=1S/C19H18O6/c1-19(10-2-3-11(20)6-10,14-5-4-12(21)7-15(14)23)18-16(24)8-13(22)9-17(18)25/h2-10,20-25H,1H3
InChIKeyAVSFNAVDOFIRGM-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.15
Rot. Bonds3

About 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol

2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol (PubChem CID 166761343) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol
PubChem CID166761343
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol
SMILESCC(c1ccc(O)cc1O)(c1c(O)cc(O)cc1O)C1C=CC(O)=C1
InChIInChI=1S/C19H18O6/c1-19(10-2-3-11(20)6-10,14-5-4-12(21)7-15(14)23)18-16(24)8-13(22)9-17(18)25/h2-10,20-25H,1H3
InChIKeyAVSFNAVDOFIRGM-UHFFFAOYSA-N
XLogP3.15
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol?
The IUPAC name of 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol (CID 166761343) is 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol is CC(c1ccc(O)cc1O)(c1c(O)cc(O)cc1O)C1C=CC(O)=C1.
What is the InChIKey of 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol?
The InChIKey is AVSFNAVDOFIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-19(10-2-3-11(20)6-10,14-5-4-12(21)7-15(14)23)18-16(24)8-13(22)9-17(18)25/h2-10,20-25H,1H3.
What are the key properties of 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol?
2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol has a molecular weight of 342.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dihydroxyphenyl)-1-(3-hydroxycyclopenta-2,4-dien-1-yl)ethyl]benzene-1,3,5-triol is sourced from PubChem (CID 166761343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).