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

C40H44O11 — CID 162895415

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

(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol (PubChem CID 162895415) has the molecular formula C40H44O11 and a molecular weight of 700.78 g/mol. Its IUPAC name is (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
• PubChem CID: 162895415
• Molecular Formula: C40H44O11
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.29
• IUPAC Name: (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
• SMILES: COc1cc([C@@H]2O[C@@H](c3ccc(O[C@H](C)[C@H](O)c4ccc5c(c4)OCO5)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O[C@H](C)[C@H](O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C40H44O11/c1-21-22(2)40(28-10-14-32(34(18-28)44-6)50-24(4)38(42)26-8-12-30-36(16-26)48-20-46-30)51-39(21)27-9-13-31(33(17-27)43-5)49-23(3)37(41)25-7-11-29-35(15-25)47-19-45-29/h7-18,21-24,37-42H,19-20H2,1-6H3/t21-,22-,23+,24+,37-,38-,39+,40+/m0/s1
• InChIKey: LYCHOCVOTFRHJE-DJVYJYRNSA-N
• XLogP: 7.25
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol (CID 162895415) is (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol.

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

The canonical SMILES for (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol is COc1cc([C@@H]2O[C@@H](c3ccc(O[C@H](C)[C@H](O)c4ccc5c(c4)OCO5)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O[C@H](C)[C@H](O)c1ccc2c(c1)OCO2.

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

The InChIKey is LYCHOCVOTFRHJE-DJVYJYRNSA-N. The full InChI is InChI=1S/C40H44O11/c1-21-22(2)40(28-10-14-32(34(18-28)44-6)50-24(4)38(42)26-8-12-30-36(16-26)48-20-46-30)51-39(21)27-9-13-31(33(17-27)43-5)49-23(3)37(41)25-7-11-29-35(15-25)47-19-45-29/h7-18,21-24,37-42H,19-20H2,1-6H3/t21-,22-,23+,24+,37-,38-,39+,40+/m0/s1.

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

(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol has a molecular weight of 700.78 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 162895415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).