(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

C28H22O6 — CID 10095475

IUPAC(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
SMILESOc1ccc(/C=C2/c3cc(O)cc(O)c3[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1
InChIKeyNJFRRNXUFGQUEK-PBSLAQMISA-N
MW454.48 g/mol
LogP5.39
Rot. Bonds3

About (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol (PubChem CID 10095475) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol.

Molecular Properties

Compound Name(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
PubChem CID10095475
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
SMILESOc1ccc(/C=C2/c3cc(O)cc(O)c3[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1
InChIKeyNJFRRNXUFGQUEK-PBSLAQMISA-N
XLogP5.39
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.48
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol?
The IUPAC name of (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol (CID 10095475) is (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol.
What is the SMILES notation for (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol?
The canonical SMILES for (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol is Oc1ccc(/C=C2/c3cc(O)cc(O)c3[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol?
The InChIKey is NJFRRNXUFGQUEK-PBSLAQMISA-N. The full InChI is InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1.
What are the key properties of (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol?
(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol has a molecular weight of 454.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol is sourced from PubChem (CID 10095475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).