Chemical ID: 6047102

Cc1cc(=O)oc2c1ccc(c2)OC3C(C(C(C(O3)COS(=O)(=O)O)O)O)O
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

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Descriptor Annotations

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