(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C93H108O21 — CID 158685665

About (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158685665) has the molecular formula C93H108O21 and a molecular weight of 1561.87 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 158685665
• Molecular Formula: C93H108O21
• Molecular Weight: 1561.87 g/mol
• Exact Mass: 1560.74
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2(C)Cc3c(C)cccc3O2)cc1.Cc1ccc2c(c1)CC(C)(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)O2.Cc1ccc2c(c1)OC(C)(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)C2
• InChI: InChI=1S/3C31H36O7/c1-18-4-11-25-23(12-18)15-31(3,38-25)17-36-24-9-6-20(7-10-24)13-22-14-21(8-5-19(22)2)30-29(35)28(34)27(33)26(16-32)37-30;1-18-4-8-22-15-31(3,38-25(22)12-18)17-36-24-10-6-20(7-11-24)13-23-14-21(9-5-19(23)2)30-29(35)28(34)27(33)26(16-32)37-30;1-18-7-10-21(30-29(35)28(34)27(33)26(16-32)37-30)14-22(18)13-20-8-11-23(12-9-20)36-17-31(3)15-24-19(2)5-4-6-25(24)38-31/h3*4-12,14,26-30,32-35H,13,15-17H2,1-3H3/t3*26-,27-,28+,29-,30+,31?/m111/s1
• InChIKey: IFRWWOTWEMYTJE-AJPHEAJCSA-N
• XLogP: 9.55
• TPSA: 325.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.87
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 158685665) is (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2(C)Cc3c(C)cccc3O2)cc1.Cc1ccc2c(c1)CC(C)(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)O2.Cc1ccc2c(c1)OC(C)(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)C2.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IFRWWOTWEMYTJE-AJPHEAJCSA-N. The full InChI is InChI=1S/3C31H36O7/c1-18-4-11-25-23(12-18)15-31(3,38-25)17-36-24-9-6-20(7-10-24)13-22-14-21(8-5-19(22)2)30-29(35)28(34)27(33)26(16-32)37-30;1-18-4-8-22-15-31(3,38-25(22)12-18)17-36-24-10-6-20(7-11-24)13-23-14-21(9-5-19(23)2)30-29(35)28(34)27(33)26(16-32)37-30;1-18-7-10-21(30-29(35)28(34)27(33)26(16-32)37-30)14-22(18)13-20-8-11-23(12-9-20)36-17-31(3)15-24-19(2)5-4-6-25(24)38-31/h3*4-12,14,26-30,32-35H,13,15-17H2,1-3H3/t3*26-,27-,28+,29-,30+,31?/m111/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1561.87 g/mol, XLogP of 9.55, 21 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 158685665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).