(3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol

C32H42O14 — CID 163627787

About (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol

(3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol (PubChem CID 163627787) has the molecular formula C32H42O14 and a molecular weight of 650.67 g/mol. Its IUPAC name is (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol
• PubChem CID: 163627787
• Molecular Formula: C32H42O14
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.26
• IUPAC Name: (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol
• SMILES: COc1ccc(-c2cc3cc(CCCO[C@@H]4OC(CO[C@@H]5OC(CO)CC(O)C5O)[C@@H](O)C(O)C4O)cc(OC)c3o2)cc1OC
• InChI: InChI=1S/C32H42O14/c1-39-21-7-6-17(11-23(21)40-2)22-12-18-9-16(10-24(41-3)30(18)45-22)5-4-8-42-32-29(38)28(37)27(36)25(46-32)15-43-31-26(35)20(34)13-19(14-33)44-31/h6-7,9-12,19-20,25-29,31-38H,4-5,8,13-15H2,1-3H3/t19?,20?,25?,26?,27-,28?,29?,31-,32-/m1/s1
• InChIKey: HTMUUTYJLQIDNT-ZMOIFIFVSA-N
• XLogP: 0.73
• TPSA: 199.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol?

The IUPAC name of (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol (CID 163627787) is (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol.

What is the SMILES notation for (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol?

The canonical SMILES for (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol is COc1ccc(-c2cc3cc(CCCO[C@@H]4OC(CO[C@@H]5OC(CO)CC(O)C5O)[C@@H](O)C(O)C4O)cc(OC)c3o2)cc1OC.

What is the InChIKey of (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol?

The InChIKey is HTMUUTYJLQIDNT-ZMOIFIFVSA-N. The full InChI is InChI=1S/C32H42O14/c1-39-21-7-6-17(11-23(21)40-2)22-12-18-9-16(10-24(41-3)30(18)45-22)5-4-8-42-32-29(38)28(37)27(36)25(46-32)15-43-31-26(35)20(34)13-19(14-33)44-31/h6-7,9-12,19-20,25-29,31-38H,4-5,8,13-15H2,1-3H3/t19?,20?,25?,26?,27-,28?,29?,31-,32-/m1/s1.

What are the key properties of (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol?

(3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol has a molecular weight of 650.67 g/mol, XLogP of 0.73, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163627787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).