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

C28H26O9 — CID 150382081

IUPAC3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol
SMILESOc1cccc(C(COCC(c2cccc(O)c2O)c2cccc(O)c2O)c2cccc(O)c2O)c1O
InChIInChI=1S/C28H26O9/c29-21-9-1-5-15(25(21)33)19(16-6-2-10-22(30)26(16)34)13-37-14-20(17-7-3-11-23(31)27(17)35)18-8-4-12-24(32)28(18)36/h1-12,19-20,29-36H,13-14H2
InChIKeyGZYMGBCTPKRBET-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.31
Rot. Bonds8

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

3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 150382081) has the molecular formula C28H26O9 and a molecular weight of 506.51 g/mol. Its IUPAC name is 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol
PubChem CID150382081
Molecular FormulaC28H26O9
Molecular Weight506.51 g/mol
Exact Mass506.16
IUPAC Name3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol
SMILESOc1cccc(C(COCC(c2cccc(O)c2O)c2cccc(O)c2O)c2cccc(O)c2O)c1O
InChIInChI=1S/C28H26O9/c29-21-9-1-5-15(25(21)33)19(16-6-2-10-22(30)26(16)34)13-37-14-20(17-7-3-11-23(31)27(17)35)18-8-4-12-24(32)28(18)36/h1-12,19-20,29-36H,13-14H2
InChIKeyGZYMGBCTPKRBET-UHFFFAOYSA-N
XLogP4.31
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 54.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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

3-(dihydroxymethyl)benzene-1,2-diol
CID 22263395
3-(1-phenylpropyl)benzene-1,2-diol
CID 139729676
3-[bis(2-hydroxyphenyl)methyl]benzene-1,2-diol
CID 18764787
3-[(1R)-1-hydroxypropyl]benzene-1,2-diol
CID 11229010
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
3-(1,3-diphenylpropyl)benzene-1,2-diol
CID 54385073
benzene-1,2,3-triol
CID 87074018
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
3-(2-hydroxypentan-3-yl)benzene-1,2-diol
CID 174450984
3-(1,4-dihydroxypentyl)benzene-1,2-diol
CID 18798728
3-(1-trimethylsilylpropyl)benzene-1,2-diol
CID 174652622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The IUPAC name of 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol (CID 150382081) is 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol is Oc1cccc(C(COCC(c2cccc(O)c2O)c2cccc(O)c2O)c2cccc(O)c2O)c1O.
What is the InChIKey of 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The InChIKey is GZYMGBCTPKRBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O9/c29-21-9-1-5-15(25(21)33)19(16-6-2-10-22(30)26(16)34)13-37-14-20(17-7-3-11-23(31)27(17)35)18-8-4-12-24(32)28(18)36/h1-12,19-20,29-36H,13-14H2.
What are the key properties of 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol?
3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 506.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-bis(2,3-dihydroxyphenyl)ethoxy]-1-(2,3-dihydroxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 150382081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).