Molecule

ID:129142

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀O₆
Molecular Mass
390.47
Exact Mass
390.20423868
Charge
0
InChI
InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
InChIKey
BOJKFRKNLSCGHY-HXGSDTCMSA-N
Canonic Smiles
OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C
Isomeric Smiles
O=C1C(=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]12O)[C@H]1[C@@](OC(=O)C)(C[C@H]3C)C1(C)C)C
Calculated Properties
JChem
Acid pKa
12.574634
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.6935895
LogD (pH = 7.4)
0.69358665
Log P
0.69358957
Molar Refractivity
103.6662
Polarizability
40.592663
Polar Surface Area
104.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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