4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

C33H32O6 — CID 102345647

IUPAC4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESCOc1cc(/C=C/Cc2ccc3c(c2)[C@H](c2cc(OC)cc(OC)c2)[C@@H](c2ccc(O)cc2)O3)cc(OC)c1
InChIInChI=1S/C33H32O6/c1-35-26-14-22(15-27(19-26)36-2)7-5-6-21-8-13-31-30(16-21)32(24-17-28(37-3)20-29(18-24)38-4)33(39-31)23-9-11-25(34)12-10-23/h5,7-20,32-34H,6H2,1-4H3/b7-5+/t32-,33+/m0/s1
InChIKeyLAATXFWHUJKTNG-QVFGUPCESA-N
MW524.61 g/mol
LogP6.95
Rot. Bonds9

About 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 102345647) has the molecular formula C33H32O6 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
PubChem CID102345647
Molecular FormulaC33H32O6
Molecular Weight524.61 g/mol
Exact Mass524.22
IUPAC Name4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESCOc1cc(/C=C/Cc2ccc3c(c2)[C@H](c2cc(OC)cc(OC)c2)[C@@H](c2ccc(O)cc2)O3)cc(OC)c1
InChIInChI=1S/C33H32O6/c1-35-26-14-22(15-27(19-26)36-2)7-5-6-21-8-13-31-30(16-21)32(24-17-28(37-3)20-29(18-24)38-4)33(39-31)23-9-11-25(34)12-10-23/h5,7-20,32-34H,6H2,1-4H3/b7-5+/t32-,33+/m0/s1
InChIKeyLAATXFWHUJKTNG-QVFGUPCESA-N
XLogP6.95
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 122372525
4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
CID 166823006
5-[(Z)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
CID 163191148
5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 122470228
4-[(E)-2-[2,3-bis(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenol
CID 102321408
5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol
CID 166823003
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
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
2-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-chromene-4,6-diol
CID 154345810
(2S,3R)-3-(hydroxymethyl)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 11482661
1-[2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-2-one
CID 162998919
5-[(E)-2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
CID 131839304

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
The IUPAC name of 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 102345647) is 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol.
What is the SMILES notation for 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
The canonical SMILES for 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol is COc1cc(/C=C/Cc2ccc3c(c2)[C@H](c2cc(OC)cc(OC)c2)[C@@H](c2ccc(O)cc2)O3)cc(OC)c1.
What is the InChIKey of 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
The InChIKey is LAATXFWHUJKTNG-QVFGUPCESA-N. The full InChI is InChI=1S/C33H32O6/c1-35-26-14-22(15-27(19-26)36-2)7-5-6-21-8-13-31-30(16-21)32(24-17-28(37-3)20-29(18-24)38-4)33(39-31)23-9-11-25(34)12-10-23/h5,7-20,32-34H,6H2,1-4H3/b7-5+/t32-,33+/m0/s1.
What are the key properties of 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 524.61 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 102345647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).