methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate

C25H32O10 — CID 78136685

About methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate

methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate (PubChem CID 78136685) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate
• PubChem CID: 78136685
• Molecular Formula: C25H32O10
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.20
• IUPAC Name: methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate
• SMILES: COC(=O)C(CO)Oc1c(OC)cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)cc1OC
• InChI: InChI=1S/C25H32O10/c1-30-18-9-14(6-5-7-26)8-16-17(12-27)22(35-23(16)18)15-10-19(31-2)24(20(11-15)32-3)34-21(13-28)25(29)33-4/h8-11,17,21-22,26-28H,5-7,12-13H2,1-4H3
• InChIKey: KFEYDSUIHPZIKP-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 133.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate?

The IUPAC name of methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate (CID 78136685) is methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate.

What is the SMILES notation for methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate?

The canonical SMILES for methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate is COC(=O)C(CO)Oc1c(OC)cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)cc1OC.

What is the InChIKey of methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate?

The InChIKey is KFEYDSUIHPZIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O10/c1-30-18-9-14(6-5-7-26)8-16-17(12-27)22(35-23(16)18)15-10-19(31-2)24(20(11-15)32-3)34-21(13-28)25(29)33-4/h8-11,17,21-22,26-28H,5-7,12-13H2,1-4H3.

What are the key properties of methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate?

methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate has a molecular weight of 492.52 g/mol, XLogP of 1.76, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propanoate is sourced from PubChem (CID 78136685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).