5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

C42H34O9 — CID 70821182

IUPAC5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILESOc1ccc(CCc2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)C(c2ccc(O)cc2)O3)cc1
InChIInChI=1S/C42H34O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h2-3,5-21,38,40-49H,1,4H2/t38-,40+,41+,42?/m1/s1
InChIKeyDZSNXPCFYFNVTE-LUBMUGHFSA-N
MW682.73 g/mol
LogP7.94
Rot. Bonds7

About 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 70821182) has the molecular formula C42H34O9 and a molecular weight of 682.73 g/mol. Its IUPAC name is 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
PubChem CID70821182
Molecular FormulaC42H34O9
Molecular Weight682.73 g/mol
Exact Mass682.22
IUPAC Name5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILESOc1ccc(CCc2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)C(c2ccc(O)cc2)O3)cc1
InChIInChI=1S/C42H34O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h2-3,5-21,38,40-49H,1,4H2/t38-,40+,41+,42?/m1/s1
InChIKeyDZSNXPCFYFNVTE-LUBMUGHFSA-N
XLogP7.94
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 57.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
The IUPAC name of 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (CID 70821182) is 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is Oc1ccc(CCc2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)C(c2ccc(O)cc2)O3)cc1.
What is the InChIKey of 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
The InChIKey is DZSNXPCFYFNVTE-LUBMUGHFSA-N. The full InChI is InChI=1S/C42H34O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h2-3,5-21,38,40-49H,1,4H2/t38-,40+,41+,42?/m1/s1.
What are the key properties of 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?
5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 682.73 g/mol, XLogP of 7.94, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 70821182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).