(2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H32O8 — CID 126607170

About (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126607170) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 126607170
• Molecular Formula: C29H32O8
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.21
• IUPAC Name: (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1ccc([C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1
• InChI: InChI=1S/C29H32O8/c1-34-23-11-8-18(29-28(33)27(32)26(31)24(14-30)37-29)13-20(23)12-17-6-9-21(10-7-17)35-16-25-22-5-3-2-4-19(22)15-36-25/h2-11,13,24-33H,12,14-16H2,1H3/t24-,25?,26?,27+,28-,29+/m1/s1
• InChIKey: YEDDPDGZNLKEJP-JEYFSMRSSA-N
• XLogP: 2.45
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126607170) is (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([C@@H]2O[C@H](CO)C(O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.

What is the InChIKey of (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YEDDPDGZNLKEJP-JEYFSMRSSA-N. The full InChI is InChI=1S/C29H32O8/c1-34-23-11-8-18(29-28(33)27(32)26(31)24(14-30)37-29)13-20(23)12-17-6-9-21(10-7-17)35-16-25-22-5-3-2-4-19(22)15-36-25/h2-11,13,24-33H,12,14-16H2,1H3/t24-,25?,26?,27+,28-,29+/m1/s1.

What are the key properties of (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 508.57 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126607170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).