3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol

C42H50O10 — CID 59531228

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

3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol (PubChem CID 59531228) has the molecular formula C42H50O10 and a molecular weight of 714.85 g/mol. Its IUPAC name is 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
• PubChem CID: 59531228
• Molecular Formula: C42H50O10
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.34
• IUPAC Name: 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
• SMILES: COc1cc([C@H]2OC(c3ccc(OC(C)C(O)c4ccc5c(c4)OCO5)c(OC)c3)[C@H](C)[C@H]2C)ccc1CC(C)C(O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C42H50O10/c1-23(39(43)28-11-14-32(45-5)36(18-28)47-7)17-27-9-10-30(20-35(27)46-6)41-24(2)25(3)42(52-41)31-13-16-34(37(21-31)48-8)51-26(4)40(44)29-12-15-33-38(19-29)50-22-49-33/h9-16,18-21,23-26,39-44H,17,22H2,1-8H3/t23?,24-,25-,26?,39?,40?,41+,42?/m1/s1
• InChIKey: GFODTPSCAXLHFS-GLXXNFMGSA-N
• XLogP: 7.95
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol (CID 59531228) is 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol.

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

The canonical SMILES for 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol is COc1cc([C@H]2OC(c3ccc(OC(C)C(O)c4ccc5c(c4)OCO5)c(OC)c3)[C@H](C)[C@H]2C)ccc1CC(C)C(O)c1ccc(OC)c(OC)c1.

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

The InChIKey is GFODTPSCAXLHFS-GLXXNFMGSA-N. The full InChI is InChI=1S/C42H50O10/c1-23(39(43)28-11-14-32(45-5)36(18-28)47-7)17-27-9-10-30(20-35(27)46-6)41-24(2)25(3)42(52-41)31-13-16-34(37(21-31)48-8)51-26(4)40(44)29-12-15-33-38(19-29)50-22-49-33/h9-16,18-21,23-26,39-44H,17,22H2,1-8H3/t23?,24-,25-,26?,39?,40?,41+,42?/m1/s1.

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

3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol has a molecular weight of 714.85 g/mol, XLogP of 7.95, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 59531228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).