5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

C42H30O9 — CID 10676016

IUPAC5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
SMILESOc1ccc(/C=C/c2c3c(cc4oc(-c5ccc(O)cc5)c(-c5cc(O)cc(O)c5)c24)O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C42H30O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37,41,43-49H/b14-3+/t37-,41-/m1/s1
InChIKeyACOXDKFRPTWIFQ-JGDZLKJZSA-N
MW678.69 g/mol
LogP9.14
Rot. Bonds6

About 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol (PubChem CID 10676016) has the molecular formula C42H30O9 and a molecular weight of 678.69 g/mol. Its IUPAC name is 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
PubChem CID10676016
Molecular FormulaC42H30O9
Molecular Weight678.69 g/mol
Exact Mass678.19
IUPAC Name5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
SMILESOc1ccc(/C=C/c2c3c(cc4oc(-c5ccc(O)cc5)c(-c5cc(O)cc(O)c5)c24)O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C42H30O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37,41,43-49H/b14-3+/t37-,41-/m1/s1
InChIKeyACOXDKFRPTWIFQ-JGDZLKJZSA-N
XLogP9.14
TPSA163.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 59.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol
CID 166177197
5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
CID 101017690
5-[(2S,3S)-4-[(2S,3S)-5-[2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162871371
5-[(2S,3S)-4-[(2S,3R,5S,6S)-5-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162880730
5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162402128
5-[(2R,3R)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 163014306
5-[(2S,3S)-4-hydroxy-6-[(2R,3R)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 100943050
5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162919301
5-[(2R,3S)-6-hydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 122373427
[4-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1-benzofuran-2-yl]phenyl] hydrogen sulfate
CID 131832134
4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 162846578
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 6321058

Frequently Asked Questions

What is the IUPAC name of 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol (CID 10676016) is 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol is Oc1ccc(/C=C/c2c3c(cc4oc(-c5ccc(O)cc5)c(-c5cc(O)cc(O)c5)c24)O[C@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol?
The InChIKey is ACOXDKFRPTWIFQ-JGDZLKJZSA-N. The full InChI is InChI=1S/C42H30O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37,41,43-49H/b14-3+/t37-,41-/m1/s1.
What are the key properties of 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol?
5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol has a molecular weight of 678.69 g/mol, XLogP of 9.14, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,6-dihydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol is sourced from PubChem (CID 10676016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).