[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

C56H40O14S — CID 131832134

IUPAC[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
SMILESO=S(=O)(O)Oc1ccc(-c2oc3ccc(/C=C/c4cc(O)cc5c4C(c4cc(O)cc(O)c4)C(c4ccccc4)O5)cc3c2-c2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1
InChIInChI=1S/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+
InChIKeyJIFCBNCAAZGMAA-SOFGYWHQSA-N
MW968.99 g/mol
LogP11.59
Rot. Bonds10

About [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

[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 (PubChem CID 131832134) has the molecular formula C56H40O14S and a molecular weight of 968.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID131832134
Molecular FormulaC56H40O14S
Molecular Weight968.99 g/mol
Exact Mass968.21
IUPAC Name[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
SMILESO=S(=O)(O)Oc1ccc(-c2oc3ccc(/C=C/c4cc(O)cc5c4C(c4cc(O)cc(O)c4)C(c4ccccc4)O5)cc3c2-c2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1
InChIInChI=1S/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+
InChIKeyJIFCBNCAAZGMAA-SOFGYWHQSA-N
XLogP11.59
TPSA236.81 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500968.99
LogP ≤ 511.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(O)Oc1ccc(-c2oc3ccc(/C=C/c4cc(O)cc5c4C(c4cc(O)cc(O)c4)C(c4ccccc4)O5)cc3c2-c2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1.
What is the InChIKey of [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?
The InChIKey is JIFCBNCAAZGMAA-SOFGYWHQSA-N. The full InChI is InChI=1S/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+.
What are the key properties of [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?
[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 has a molecular weight of 968.99 g/mol, XLogP of 11.59, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 131832134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).