4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

C22H22O6 — CID 172870403

IUPAC4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
SMILESOc1ccc(CCc2cc(CCc3ccc(O)c(O)c3)c(O)cc2O)cc1O
InChIInChI=1S/C22H22O6/c23-17-7-3-13(9-21(17)27)1-5-15-11-16(20(26)12-19(15)25)6-2-14-4-8-18(24)22(28)10-14/h3-4,7-12,23-28H,1-2,5-6H2
InChIKeyBHDWPJUPXSZMQY-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.49
Rot. Bonds6

About 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol (PubChem CID 172870403) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
PubChem CID172870403
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
SMILESOc1ccc(CCc2cc(CCc3ccc(O)c(O)c3)c(O)cc2O)cc1O
InChIInChI=1S/C22H22O6/c23-17-7-3-13(9-21(17)27)1-5-15-11-16(20(26)12-19(15)25)6-2-14-4-8-18(24)22(28)10-14/h3-4,7-12,23-28H,1-2,5-6H2
InChIKeyBHDWPJUPXSZMQY-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

4-[3-[2,4-dihydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy]-5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol
CID 175639711
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-ethyl-5-[2-(4-ethyl-3-hydroxyphenyl)ethyl]phenol
CID 138634865
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
CID 70877694
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-[2-[4-[4-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethoxyphenyl]-2,5-dimethoxyphenyl]ethyl]benzene-1,2-diol
CID 172870660
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
CID 90477542

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol?
The IUPAC name of 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol (CID 172870403) is 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol?
The canonical SMILES for 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol is Oc1ccc(CCc2cc(CCc3ccc(O)c(O)c3)c(O)cc2O)cc1O.
What is the InChIKey of 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol?
The InChIKey is BHDWPJUPXSZMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c23-17-7-3-13(9-21(17)27)1-5-15-11-16(20(26)12-19(15)25)6-2-14-4-8-18(24)22(28)10-14/h3-4,7-12,23-28H,1-2,5-6H2.
What are the key properties of 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol?
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol 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 4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 172870403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).