5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol

C22H22O6 — CID 175639749

IUPAC5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol
SMILESOc1cc(O)cc(CCc2cccc(CCc3cc(O)c(O)c(O)c3)c2O)c1
InChIInChI=1S/C22H22O6/c23-17-8-13(9-18(24)12-17)4-6-15-2-1-3-16(21(15)27)7-5-14-10-19(25)22(28)20(26)11-14/h1-3,8-12,23-28H,4-7H2
InChIKeyMDJYBDKXLPWMOD-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.49
Rot. Bonds6

About 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol

5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol (PubChem CID 175639749) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol
PubChem CID175639749
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol
SMILESOc1cc(O)cc(CCc2cccc(CCc3cc(O)c(O)c(O)c3)c2O)c1
InChIInChI=1S/C22H22O6/c23-17-8-13(9-18(24)12-17)4-6-15-2-1-3-16(21(15)27)7-5-14-10-19(25)22(28)20(26)11-14/h1-3,8-12,23-28H,4-7H2
InChIKeyMDJYBDKXLPWMOD-UHFFFAOYSA-N
XLogP3.49
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-hydroxyphenyl)propyl]benzene-1,3-diol
CID 139309701
2-[2-(3-hydroxyphenyl)ethyl]phenol
CID 10560581
5-[2-[4-hydroxy-3,5-bis[2-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene-1,2,3-triol
CID 172870789
4-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715672
3-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3-hydroxyphenyl)ethyl]benzene-1,2-diol
CID 172871202
4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715552
5-[2-[5-methoxy-2-[4-methoxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]phenyl]ethyl]benzene-1,2,3-triol
CID 172870603
benzene-1,2,3,4-tetrol;benzene-1,3,5-triol
CID 174397816
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
CID 101039631
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
5-(naphthalen-1-ylmethyl)benzene-1,3-diol
CID 10658318
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol (CID 175639749) is 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol is Oc1cc(O)cc(CCc2cccc(CCc3cc(O)c(O)c(O)c3)c2O)c1.
What is the InChIKey of 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol?
The InChIKey is MDJYBDKXLPWMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c23-17-8-13(9-18(24)12-17)4-6-15-2-1-3-16(21(15)27)7-5-14-10-19(25)22(28)20(26)11-14/h1-3,8-12,23-28H,4-7H2.
What are the key properties of 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol?
5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol has a molecular weight of 382.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 175639749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).