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Chemical ID: 4956691
Chemical ID:
4956691
Name [?]:
1,2-bis(3-ethoxy-4-hydroxy-phenyl)ethane-1,2-diol
SMILES [?]:
CCOc1cc(ccc1O)C(C(c2ccc(c(c2)OCC)O)O)O
InChi [?]:
InChI=1/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,20,7,14,8,15,5,18,6,13,9,16,4,17,11,12,10,22,24,23,3,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24cCCOCCCCCCOCCCCCCCCOCCOOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.45788 |
Area: | 555.335 |
Solvation: | -8.4255 |
Coulombic: | -80.7101 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 334.364 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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