(2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane

C32H36O7 — CID 118720799

IUPAC(2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane
SMILESCOc1ccccc1/C=C/[C@H]1OC[C@H](C/C=C/c2c(OC)cccc2OC)[C@@H](c2c(OC)cccc2OC)O1
InChIInChI=1S/C32H36O7/c1-33-25-14-7-6-11-22(25)19-20-30-38-21-23(12-8-13-24-26(34-2)15-9-16-27(24)35-3)32(39-30)31-28(36-4)17-10-18-29(31)37-5/h6-11,13-20,23,30,32H,12,21H2,1-5H3/b13-8+,20-19+/t23-,30-,32-/m0/s1
InChIKeyLSTQHYSVLGDHPP-JOGLSMEVSA-N
MW532.63 g/mol
LogP6.58
Rot. Bonds11

About (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane

(2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane (PubChem CID 118720799) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane.

Molecular Properties

Compound Name(2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane
PubChem CID118720799
Molecular FormulaC32H36O7
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Name(2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane
SMILESCOc1ccccc1/C=C/[C@H]1OC[C@H](C/C=C/c2c(OC)cccc2OC)[C@@H](c2c(OC)cccc2OC)O1
InChIInChI=1S/C32H36O7/c1-33-25-14-7-6-11-22(25)19-20-30-38-21-23(12-8-13-24-26(34-2)15-9-16-27(24)35-3)32(39-30)31-28(36-4)17-10-18-29(31)37-5/h6-11,13-20,23,30,32H,12,21H2,1-5H3/b13-8+,20-19+/t23-,30-,32-/m0/s1
InChIKeyLSTQHYSVLGDHPP-JOGLSMEVSA-N
XLogP6.58
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane?
The IUPAC name of (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane (CID 118720799) is (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane.
What is the SMILES notation for (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane?
The canonical SMILES for (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane is COc1ccccc1/C=C/[C@H]1OC[C@H](C/C=C/c2c(OC)cccc2OC)[C@@H](c2c(OC)cccc2OC)O1.
What is the InChIKey of (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane?
The InChIKey is LSTQHYSVLGDHPP-JOGLSMEVSA-N. The full InChI is InChI=1S/C32H36O7/c1-33-25-14-7-6-11-22(25)19-20-30-38-21-23(12-8-13-24-26(34-2)15-9-16-27(24)35-3)32(39-30)31-28(36-4)17-10-18-29(31)37-5/h6-11,13-20,23,30,32H,12,21H2,1-5H3/b13-8+,20-19+/t23-,30-,32-/m0/s1.
What are the key properties of (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane?
(2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane has a molecular weight of 532.63 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane is sourced from PubChem (CID 118720799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).