(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22O8 — CID 10476201

IUPAC(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2c(O)ccc3cc(Cc4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O8/c22-9-15-17(25)18(26)19(27)21(29-15)16-14(24)6-3-11-8-13(28-20(11)16)7-10-1-4-12(23)5-2-10/h1-6,8,15,17-19,21-27H,7,9H2/t15-,17-,18+,19-,21+/m1/s1
InChIKeyMCHGHPIHLAZAFH-UVPIGPOJSA-N
MW402.40 g/mol
LogP0.95
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10476201) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10476201
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2c(O)ccc3cc(Cc4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O8/c22-9-15-17(25)18(26)19(27)21(29-15)16-14(24)6-3-11-8-13(28-20(11)16)7-10-1-4-12(23)5-2-10/h1-6,8,15,17-19,21-27H,7,9H2/t15-,17-,18+,19-,21+/m1/s1
InChIKeyMCHGHPIHLAZAFH-UVPIGPOJSA-N
XLogP0.95
TPSA143.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol 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,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155680759
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162867640
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162921450
3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 175782244
6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74336038
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 26495997
7-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
CID 88741644
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 15559963
1,3,6,7-tetrahydroxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 125463361
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162864114
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927885

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10476201) is (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2c(O)ccc3cc(Cc4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MCHGHPIHLAZAFH-UVPIGPOJSA-N. The full InChI is InChI=1S/C21H22O8/c22-9-15-17(25)18(26)19(27)21(29-15)16-14(24)6-3-11-8-13(28-20(11)16)7-10-1-4-12(23)5-2-10/h1-6,8,15,17-19,21-27H,7,9H2/t15-,17-,18+,19-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 402.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10476201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).