5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol

C28H24O7 — CID 175455710

IUPAC5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol
SMILESOc1ccc(C2Oc3ccc(CCc4cc(O)cc(O)c4)c(O)c3C2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C28H24O7/c29-19-6-3-17(4-7-19)28-25(18-11-22(32)14-23(33)12-18)26-24(35-28)8-5-16(27(26)34)2-1-15-9-20(30)13-21(31)10-15/h3-14,25,28-34H,1-2H2
InChIKeyXXSYOIGVPCQDIF-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.97
Rot. Bonds5

About 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol

5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol (PubChem CID 175455710) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol
PubChem CID175455710
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol
SMILESOc1ccc(C2Oc3ccc(CCc4cc(O)cc(O)c4)c(O)c3C2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C28H24O7/c29-19-6-3-17(4-7-19)28-25(18-11-22(32)14-23(33)12-18)26-24(35-28)8-5-16(27(26)34)2-1-15-9-20(30)13-21(31)10-15/h3-14,25,28-34H,1-2H2
InChIKeyXXSYOIGVPCQDIF-UHFFFAOYSA-N
XLogP4.97
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 70821182
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
(11R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
CID 51136446
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
4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
CID 162982892
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,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-[(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-[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
(1S,4R,5R,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13(18),14,16-hexaene-9,15,17-triol
CID 57384825
3-(3,5-dihydroxyphenyl)-2,7-bis(4-hydroxyphenyl)-3,7,8,9-tetrahydro-2H-furo[2,3-f]chromene-4,8-diol
CID 73113525
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol (CID 175455710) is 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol is Oc1ccc(C2Oc3ccc(CCc4cc(O)cc(O)c4)c(O)c3C2c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol?
The InChIKey is XXSYOIGVPCQDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O7/c29-19-6-3-17(4-7-19)28-25(18-11-22(32)14-23(33)12-18)26-24(35-28)8-5-16(27(26)34)2-1-15-9-20(30)13-21(31)10-15/h3-14,25,28-34H,1-2H2.
What are the key properties of 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol?
5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol has a molecular weight of 472.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol is sourced from PubChem (CID 175455710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).