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Chemical ID: 4569202
Chemical ID:
4569202
Name [?]:
2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]-tetrahydropyran-3,4,5-triol
SMILES [?]:
c1cc(ccc1CO)OC2C(C(C(C(O2)CO)O)O)O
InChi [?]:
InChI=1/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,7,16,6,3,14,13,12,11,10,8,17,18,19,20,9,15/E:(1,2)(3,4)/rA:20cCCCCCCCOOCCCCCOCOOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s3;s9;s10;s11;s12;s13;s10s14;s14;s16;s13;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O7 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 3.2484 |
Area: | 455.311 |
Solvation: | -8.13438 |
Coulombic: | -100.932 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.278 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | -0.93 |
LogP (Chemaxon): | -0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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