(1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol

C40H48O11 — CID 46208134

IUPAC(1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol
SMILESCOc1ccc([C@@H](O)COc2ccc([C@H]3O[C@H](c4ccc(OC[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIInChI=1S/C40H48O11/c1-23-24(2)40(28-12-16-34(38(20-28)48-8)50-22-30(42)26-10-14-32(44-4)36(18-26)46-6)51-39(23)27-11-15-33(37(19-27)47-7)49-21-29(41)25-9-13-31(43-3)35(17-25)45-5/h9-20,23-24,29-30,39-42H,21-22H2,1-8H3/t23-,24-,29+,30+,39+,40+/m1/s1
InChIKeyNKHJQIMZBYZZNI-QEDKRPGDSA-N
MW704.81 g/mol
LogP7.05
Rot. Bonds16

About (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol

(1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol (PubChem CID 46208134) has the molecular formula C40H48O11 and a molecular weight of 704.81 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol
PubChem CID46208134
Molecular FormulaC40H48O11
Molecular Weight704.81 g/mol
Exact Mass704.32
IUPAC Name(1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol
SMILESCOc1ccc([C@@H](O)COc2ccc([C@H]3O[C@H](c4ccc(OC[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIInChI=1S/C40H48O11/c1-23-24(2)40(28-12-16-34(38(20-28)48-8)50-22-30(42)26-10-14-32(44-4)36(18-26)46-6)51-39(23)27-11-15-33(37(19-27)47-7)49-21-29(41)25-9-13-31(43-3)35(17-25)45-5/h9-20,23-24,29-30,39-42H,21-22H2,1-8H3/t23-,24-,29+,30+,39+,40+/m1/s1
InChIKeyNKHJQIMZBYZZNI-QEDKRPGDSA-N
XLogP7.05
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol?
The IUPAC name of (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol (CID 46208134) is (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol.
What is the SMILES notation for (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol?
The canonical SMILES for (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol is COc1ccc([C@@H](O)COc2ccc([C@H]3O[C@H](c4ccc(OC[C@H](O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC.
What is the InChIKey of (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol?
The InChIKey is NKHJQIMZBYZZNI-QEDKRPGDSA-N. The full InChI is InChI=1S/C40H48O11/c1-23-24(2)40(28-12-16-34(38(20-28)48-8)50-22-30(42)26-10-14-32(44-4)36(18-26)46-6)51-39(23)27-11-15-33(37(19-27)47-7)49-21-29(41)25-9-13-31(43-3)35(17-25)45-5/h9-20,23-24,29-30,39-42H,21-22H2,1-8H3/t23-,24-,29+,30+,39+,40+/m1/s1.
What are the key properties of (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol?
(1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol has a molecular weight of 704.81 g/mol, XLogP of 7.05, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]ethanol is sourced from PubChem (CID 46208134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).