5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol

C43H38O9 — CID 59611720

IUPAC5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILESCOc1ccc([C@@H]2OC3CC(O)=CC([C@H]4c5c(CCc6ccc(O)cc6)cc(O)cc5O[C@@H]4c4ccc(O)cc4)=C3[C@H]2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C43H38O9/c1-50-34-14-8-25(9-15-34)42-39(27-17-30(46)19-31(47)18-27)40-35(20-33(49)22-37(40)52-42)41-38-26(5-2-23-3-10-28(44)11-4-23)16-32(48)21-36(38)51-43(41)24-6-12-29(45)13-7-24/h3-4,6-21,37,39,41-49H,2,5,22H2,1H3/t37?,39-,41+,42+,43-/m1/s1
InChIKeyDHMWBHNECMDBFC-OVCALVJBSA-N
MW698.77 g/mol
LogP8.29
Rot. Bonds8

About 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol

5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 59611720) has the molecular formula C43H38O9 and a molecular weight of 698.77 g/mol. Its IUPAC name is 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol
PubChem CID59611720
Molecular FormulaC43H38O9
Molecular Weight698.77 g/mol
Exact Mass698.25
IUPAC Name5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILESCOc1ccc([C@@H]2OC3CC(O)=CC([C@H]4c5c(CCc6ccc(O)cc6)cc(O)cc5O[C@@H]4c4ccc(O)cc4)=C3[C@H]2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C43H38O9/c1-50-34-14-8-25(9-15-34)42-39(27-17-30(46)19-31(47)18-27)40-35(20-33(49)22-37(40)52-42)41-38-26(5-2-23-3-10-28(44)11-4-23)16-32(48)21-36(38)51-43(41)24-6-12-29(45)13-7-24/h3-4,6-21,37,39,41-49H,2,5,22H2,1H3/t37?,39-,41+,42+,43-/m1/s1
InChIKeyDHMWBHNECMDBFC-OVCALVJBSA-N
XLogP8.29
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 58.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-[(2R,3R)-3-(3,5-dimethoxyphenyl)-6-methoxy-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-4-yl]-6-methoxy-2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 59611718
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-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethyl]benzene-1,3-diol
CID 175455710
5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one
CID 45360287
3,5-bis[2-(4-methoxyphenyl)ethyl]phenol
CID 172870864
(2S,3R)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 124870899
5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol
CID 163187069
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]propan-1-one
CID 73331657
(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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol?
The IUPAC name of 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol (CID 59611720) is 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol is COc1ccc([C@@H]2OC3CC(O)=CC([C@H]4c5c(CCc6ccc(O)cc6)cc(O)cc5O[C@@H]4c4ccc(O)cc4)=C3[C@H]2c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol?
The InChIKey is DHMWBHNECMDBFC-OVCALVJBSA-N. The full InChI is InChI=1S/C43H38O9/c1-50-34-14-8-25(9-15-34)42-39(27-17-30(46)19-31(47)18-27)40-35(20-33(49)22-37(40)52-42)41-38-26(5-2-23-3-10-28(44)11-4-23)16-32(48)21-36(38)51-43(41)24-6-12-29(45)13-7-24/h3-4,6-21,37,39,41-49H,2,5,22H2,1H3/t37?,39-,41+,42+,43-/m1/s1.
What are the key properties of 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol?
5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 698.77 g/mol, XLogP of 8.29, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-methoxyphenyl)-2,3,7,7a-tetrahydro-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 59611720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).