(2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26O6 — CID 53380482

IUPAC(2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(C2OCc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C22H26O6/c1-2-12-3-5-13(6-4-12)21-16-9-14(7-8-15(16)11-27-21)22-20(26)19(25)18(24)17(10-23)28-22/h3-9,17-26H,2,10-11H2,1H3/t17-,18-,19+,20-,21?,22+/m1/s1
InChIKeyGYFYCOTUHSVKSO-PRYCNDIFSA-N
MW386.44 g/mol
LogP1.38
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53380482) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53380482
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(C2OCc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C22H26O6/c1-2-12-3-5-13(6-4-12)21-16-9-14(7-8-15(16)11-27-21)22-20(26)19(25)18(24)17(10-23)28-22/h3-9,17-26H,2,10-11H2,1H3/t17-,18-,19+,20-,21?,22+/m1/s1
InChIKeyGYFYCOTUHSVKSO-PRYCNDIFSA-N
XLogP1.38
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488063
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53380482) is (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(C2OCc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GYFYCOTUHSVKSO-PRYCNDIFSA-N. The full InChI is InChI=1S/C22H26O6/c1-2-12-3-5-13(6-4-12)21-16-9-14(7-8-15(16)11-27-21)22-20(26)19(25)18(24)17(10-23)28-22/h3-9,17-26H,2,10-11H2,1H3/t17-,18-,19+,20-,21?,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 386.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(4-ethylphenyl)-1,3-dihydro-2-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53380482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).