2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C40H42O16 — CID 131751958

IUPAC2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(C3c4c(/C=C/c5ccc(O)cc5)cc(O)cc4OC3c3ccc(O)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+
InChIKeyRPVPDEHWWUFGBW-DAFODLJHSA-N
MW778.76 g/mol
LogP0.60
Rot. Bonds10

About 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131751958) has the molecular formula C40H42O16 and a molecular weight of 778.76 g/mol. Its IUPAC name is 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131751958
Molecular FormulaC40H42O16
Molecular Weight778.76 g/mol
Exact Mass778.25
IUPAC Name2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(C3c4c(/C=C/c5ccc(O)cc5)cc(O)cc4OC3c3ccc(O)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+
InChIKeyRPVPDEHWWUFGBW-DAFODLJHSA-N
XLogP0.60
TPSA268.68 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.76
LogP ≤ 50.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[3-hydroxy-5-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131752778
2-[3-[2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75148873
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163031939
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[2-(4-hydroxyphenyl)ethenyl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 69179926
(2S,4S,5S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163187438
(2R,3R,4R,5S,6S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51418060
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
CID 162981836
(2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101011050
5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162928971
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol
CID 75244345

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131751958) is 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(C3c4c(/C=C/c5ccc(O)cc5)cc(O)cc4OC3c3ccc(O)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RPVPDEHWWUFGBW-DAFODLJHSA-N. The full InChI is InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+.
What are the key properties of 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 778.76 g/mol, XLogP of 0.60, 10 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131751958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).