Molecule

ID:5354

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀O₈
Molecular Mass
422.4688
Exact Mass
422.19406792
Charge
0
InChI
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1
InChIKey
VDRIXSJOPKVWKM-HXGIDPQASA-N
Canonic Smiles
OC[C@H]1O[C@H]2C=C[C@@H]3[C@@H](O[C@@H]2CC=C[C@@H]1O)C[C@@H]1[C@@H](O3)[C@H](O)[C@@H]2[C@@H](O1)CC=CCO2
Isomeric Smiles
O[C@H]1C=CC[C@H]2O[C@H]3C[C@H]4O[C@H]5CC=CCO[C@@H]5[C@@H](O)[C@@H]4O[C@@H]3C=C[C@@H]2O[C@@H]1CO
Calculated Properties
JChem
Acid pKa
12.96193
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-0.11491643
LogD (pH = 7.4)
-0.1149176
Log P
-0.114916414
Molar Refractivity
107.9218
Polarizability
42.308453
Polar Surface Area
106.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.36
LOG S
-2.29
Solubility (Water)
2.19e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation