1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene

C36H48O9 — CID 53231603

IUPAC1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene
SMILESCC[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@H](/C(C)=C/c1cc(OC)c(OC)cc1OC)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C36H48O9/c1-13-24(25-16-31(41-8)34(44-11)19-28(25)38-5)22(3)36(26-17-32(42-9)35(45-12)20-29(26)39-6)21(2)14-23-15-30(40-7)33(43-10)18-27(23)37-4/h14-20,22,24,36H,13H2,1-12H3/b21-14+/t22-,24+,36+/m0/s1
InChIKeyYHSWIYJJKPHZLA-KALZQYQPSA-N
MW624.77 g/mol
LogP7.78
Rot. Bonds16

About 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene

1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene (PubChem CID 53231603) has the molecular formula C36H48O9 and a molecular weight of 624.77 g/mol. Its IUPAC name is 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene.

Molecular Properties

Compound Name1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene
PubChem CID53231603
Molecular FormulaC36H48O9
Molecular Weight624.77 g/mol
Exact Mass624.33
IUPAC Name1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene
SMILESCC[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@H](/C(C)=C/c1cc(OC)c(OC)cc1OC)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C36H48O9/c1-13-24(25-16-31(41-8)34(44-11)19-28(25)38-5)22(3)36(26-17-32(42-9)35(45-12)20-29(26)39-6)21(2)14-23-15-30(40-7)33(43-10)18-27(23)37-4/h14-20,22,24,36H,13H2,1-12H3/b21-14+/t22-,24+,36+/m0/s1
InChIKeyYHSWIYJJKPHZLA-KALZQYQPSA-N
XLogP7.78
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene?
The IUPAC name of 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene (CID 53231603) is 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene.
What is the SMILES notation for 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene?
The canonical SMILES for 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene is CC[C@@H](c1cc(OC)c(OC)cc1OC)[C@H](C)[C@@H](/C(C)=C/c1cc(OC)c(OC)cc1OC)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene?
The InChIKey is YHSWIYJJKPHZLA-KALZQYQPSA-N. The full InChI is InChI=1S/C36H48O9/c1-13-24(25-16-31(41-8)34(44-11)19-28(25)38-5)22(3)36(26-17-32(42-9)35(45-12)20-29(26)39-6)21(2)14-23-15-30(40-7)33(43-10)18-27(23)37-4/h14-20,22,24,36H,13H2,1-12H3/b21-14+/t22-,24+,36+/m0/s1.
What are the key properties of 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene?
1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene has a molecular weight of 624.77 g/mol, XLogP of 7.78, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethoxy-5-[(1S,2S,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[(E)-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]pentyl]benzene is sourced from PubChem (CID 53231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).