Molecule

ID:72971

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂O₈
Molecular Mass
414.40528
Exact Mass
414.13146766
Charge
0
InChI
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18?,19-,20-/m0/s1
InChIKey
YJGVMLPVUAXIQN-LBXUKJEYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
Isomeric Smiles
c12c(cc3c(c1)[C@@H]([C@@H]1[C@@H](C3c3cc(c(c(c3)OC)OC)OC)C(=O)OC1)O)OCO2
Calculated Properties
JChem
Acid pKa
14.015751
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.6227983
LogD (pH = 7.4)
1.6227982
Log P
1.6227983
Molar Refractivity
103.905
Polarizability
41.000076
Polar Surface Area
92.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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