(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

C31H36O7 — CID 118461955

About (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-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118461955) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118461955
• Molecular Formula: C31H36O7
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: (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
• SMILES: Cc1ccc2c(c1)CC(C)(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)O2
• InChI: InChI=1S/C31H36O7/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/h4-12,14,26-30,32-35H,13,15-17H2,1-3H3/t26-,27-,28+,29-,30+,31?/m1/s1
• InChIKey: BIRBDCCZGGUOPM-WWMRYPBGSA-N
• XLogP: 3.18
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 118461955) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc2c(c1)CC(C)(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)O2.

What is the InChIKey of (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?

The InChIKey is BIRBDCCZGGUOPM-WWMRYPBGSA-N. The full InChI is InChI=1S/C31H36O7/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/h4-12,14,26-30,32-35H,13,15-17H2,1-3H3/t26-,27-,28+,29-,30+,31?/m1/s1.

What are the key properties of (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-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 520.62 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118461955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).