4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol

C56H42O13 — CID 101157338

IUPAC4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol
SMILESOc1ccc(/C=C/c2cc(O)c3c(c2)O[C@H](c2cc(O)c4c(c2)O[C@H](c2ccc(O)cc2)[C@H]4c2cc(O)c4c(c2)O[C@H](c2ccc(O)cc2)[C@H]4c2ccc(O)c(O)c2)[C@H]3c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C56H42O13/c57-35-11-3-27(4-12-35)1-2-28-19-42(64)51-45(20-28)67-56(49(51)32-10-18-39(61)41(63)22-32)34-24-44(66)53-47(26-34)69-55(30-7-15-37(59)16-8-30)50(53)33-23-43(65)52-46(25-33)68-54(29-5-13-36(58)14-6-29)48(52)31-9-17-38(60)40(62)21-31/h1-26,48-50,54-66H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1
InChIKeyMUVZANORQVWCMR-UXGYSEAKSA-N
MW922.94 g/mol
LogP10.71
Rot. Bonds8

About 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol

4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol (PubChem CID 101157338) has the molecular formula C56H42O13 and a molecular weight of 922.94 g/mol. Its IUPAC name is 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol
PubChem CID101157338
Molecular FormulaC56H42O13
Molecular Weight922.94 g/mol
Exact Mass922.26
IUPAC Name4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol
SMILESOc1ccc(/C=C/c2cc(O)c3c(c2)O[C@H](c2cc(O)c4c(c2)O[C@H](c2ccc(O)cc2)[C@H]4c2cc(O)c4c(c2)O[C@H](c2ccc(O)cc2)[C@H]4c2ccc(O)c(O)c2)[C@H]3c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C56H42O13/c57-35-11-3-27(4-12-35)1-2-28-19-42(64)51-45(20-28)67-56(49(51)32-10-18-39(61)41(63)22-32)34-24-44(66)53-47(26-34)69-55(30-7-15-37(59)16-8-30)50(53)33-23-43(65)52-46(25-33)68-54(29-5-13-36(58)14-6-29)48(52)31-9-17-38(60)40(62)21-31/h1-26,48-50,54-66H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1
InChIKeyMUVZANORQVWCMR-UXGYSEAKSA-N
XLogP10.71
TPSA229.99 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500922.94
LogP ≤ 510.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol with MolForge

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Related Compounds

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
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-[(2S,3S)-7-hydroxy-5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-3-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
CID 163021763
4-[(2S,3S)-3-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
CID 101215352
4-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
CID 10101199
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-[5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162854235
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
4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
CID 6321060
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol (CID 101157338) is 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol is Oc1ccc(/C=C/c2cc(O)c3c(c2)O[C@H](c2cc(O)c4c(c2)O[C@H](c2ccc(O)cc2)[C@H]4c2cc(O)c4c(c2)O[C@H](c2ccc(O)cc2)[C@H]4c2ccc(O)c(O)c2)[C@H]3c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol?
The InChIKey is MUVZANORQVWCMR-UXGYSEAKSA-N. The full InChI is InChI=1S/C56H42O13/c57-35-11-3-27(4-12-35)1-2-28-19-42(64)51-45(20-28)67-56(49(51)32-10-18-39(61)41(63)22-32)34-24-44(66)53-47(26-34)69-55(30-7-15-37(59)16-8-30)50(53)33-23-43(65)52-46(25-33)68-54(29-5-13-36(58)14-6-29)48(52)31-9-17-38(60)40(62)21-31/h1-26,48-50,54-66H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1.
What are the key properties of 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol?
4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol has a molecular weight of 922.94 g/mol, XLogP of 10.71, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-6-[(2S,3S)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,2-diol is sourced from PubChem (CID 101157338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).