Molecule

ID:129681

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆O₈
Molecular Mass
418.43704
Exact Mass
418.16276779
Charge
0
InChI
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
InChIKey
KOWMJRJXZMEZLD-HCIHMXRSSA-N
Canonic Smiles
COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
Isomeric Smiles
O1[C@H](c2cc(OC)c(O)c(OC)c2)[C@@H]2[C@@H]([C@H](OC2)c2cc(OC)c(O)c(OC)c2)C1
Calculated Properties
JChem
Acid pKa
9.001969
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
1.9622813
LogD (pH = 7.4)
1.9517035
Log P
1.962417
Molar Refractivity
108.0266
Polarizability
42.24582
Polar Surface Area
95.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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