1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol

C41H48O11 — CID 151779374

About 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol

1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol (PubChem CID 151779374) has the molecular formula C41H48O11 and a molecular weight of 716.82 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
• PubChem CID: 151779374
• Molecular Formula: C41H48O11
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.32
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
• SMILES: COc1ccc(C(O)C(C)Oc2ccc(C3(c4ccc(OC(C)C(O)c5ccc6c(c5)OCO6)c(OC)c4)OCC(C)C3C)cc2OC)cc1OC
• InChI: InChI=1S/C41H48O11/c1-23-21-50-41(24(23)2,29-11-15-33(36(19-29)46-7)51-25(3)39(42)27-9-13-31(44-5)35(17-27)45-6)30-12-16-34(37(20-30)47-8)52-26(4)40(43)28-10-14-32-38(18-28)49-22-48-32/h9-20,23-26,39-40,42-43H,21-22H2,1-8H3
• InChIKey: RUGOVHLCQRVXST-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol (CID 151779374) is 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol is COc1ccc(C(O)C(C)Oc2ccc(C3(c4ccc(OC(C)C(O)c5ccc6c(c5)OCO6)c(OC)c4)OCC(C)C3C)cc2OC)cc1OC.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol?

The InChIKey is RUGOVHLCQRVXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O11/c1-23-21-50-41(24(23)2,29-11-15-33(36(19-29)46-7)51-25(3)39(42)27-9-13-31(44-5)35(17-27)45-6)30-12-16-34(37(20-30)47-8)52-26(4)40(43)28-10-14-32-38(18-28)49-22-48-32/h9-20,23-26,39-40,42-43H,21-22H2,1-8H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol?

1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol has a molecular weight of 716.82 g/mol, XLogP of 7.00, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 151779374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).