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Chemical ID: 6047102
Chemical ID:
6047102
Name [?]:
4-methyl-2-oxo-7-[3,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-chromene
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)OC3C(C(C(C(O3)COS(=O)(=O)O)O)O)O
InChi [?]:
InChI=1/C16H18O11S/c1-7-4-12(17)26-10-5-8(2-3-9(7)10)25-16-15(20)14(19)13(18)11(27-16)6-24-28(21,22)23/h2-5,11,13-16,18-20H,6H2,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,9,3,12,20,2,11,8,7,18,4,17,16,15,14,5,26,27,28,23,24,25,21,13,6,19,22/E:(21,22,23)/CRV:28.6/rA:28cCCCCOOCCCCCCOCCCCCOCOSOOOOOO/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;s14;s15;s16;s17;s14s18;s18;s20;s21;d22;d22;s22;s17;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18O11S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 6.22384 |
Area: | 576.486 |
Solvation: | -8.1883 |
Coulombic: | -104.788 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.374 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | -1.11 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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