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

C42H52O9 — CID 58443751

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

(1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol (PubChem CID 58443751) has the molecular formula C42H52O9 and a molecular weight of 700.87 g/mol. Its IUPAC name is (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol
• PubChem CID: 58443751
• Molecular Formula: C42H52O9
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.36
• IUPAC Name: (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol
• SMILES: COc1ccc([C@H](O)[C@@H](C)Oc2ccc(C3O[C@H](c4ccc(O[C@H](C)[C@@H](O)c5ccc(OC)c(C)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1C
• InChI: InChI=1S/C42H52O9/c1-23-19-29(11-15-33(23)45-7)39(43)27(5)49-35-17-13-31(21-37(35)47-9)41-25(3)26(4)42(51-41)32-14-18-36(38(22-32)48-10)50-28(6)40(44)30-12-16-34(46-8)24(2)20-30/h11-22,25-28,39-44H,1-10H3/t25-,26-,27-,28-,39-,40-,41+,42?/m1/s1
• InChIKey: WKQIQCPDFZIOKB-YZDYLIFJSA-N
• XLogP: 8.42
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol (CID 58443751) is (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol.

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

The canonical SMILES for (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol is COc1ccc([C@H](O)[C@@H](C)Oc2ccc(C3O[C@H](c4ccc(O[C@H](C)[C@@H](O)c5ccc(OC)c(C)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1C.

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

The InChIKey is WKQIQCPDFZIOKB-YZDYLIFJSA-N. The full InChI is InChI=1S/C42H52O9/c1-23-19-29(11-15-33(23)45-7)39(43)27(5)49-35-17-13-31(21-37(35)47-9)41-25(3)26(4)42(51-41)32-14-18-36(38(22-32)48-10)50-28(6)40(44)30-12-16-34(46-8)24(2)20-30/h11-22,25-28,39-44H,1-10H3/t25-,26-,27-,28-,39-,40-,41+,42?/m1/s1.

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

(1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol has a molecular weight of 700.87 g/mol, XLogP of 8.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol is sourced from PubChem (CID 58443751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).