2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H36O12 — CID 163035854

About 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163035854) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163035854
• Molecular Formula: C27H36O12
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.22
• IUPAC Name: 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C2Oc3c(OC)cc(CCCOC4OC(CO)C(O)C(O)C4O)cc3C2CO)cc(OC)c1O
• InChI: InChI=1S/C27H36O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(11-28)15-7-13(8-19(36-3)26(15)39-25)5-4-6-37-27-24(33)23(32)22(31)20(12-29)38-27/h7-10,16,20,22-25,27-33H,4-6,11-12H2,1-3H3
• InChIKey: NMQKTUJNIUCPHE-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163035854) is 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2Oc3c(OC)cc(CCCOC4OC(CO)C(O)C(O)C4O)cc3C2CO)cc(OC)c1O.

What is the InChIKey of 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NMQKTUJNIUCPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(11-28)15-7-13(8-19(36-3)26(15)39-25)5-4-6-37-27-24(33)23(32)22(31)20(12-29)38-27/h7-10,16,20,22-25,27-33H,4-6,11-12H2,1-3H3.

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

2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 552.57 g/mol, XLogP of 0.38, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163035854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).