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Chemical ID: 4582673

CC1C(C(C(C(O1)OC2C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)O)O)O

Chemical ID:

4582673

Name [?]:

5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)-chroman-4-one

SMILES [?]:

CC1C(C(C(C(O1)OC2C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)O)O)O

InChi [?]:

InChI=1/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3

InChi Info:

AuxInfo=1/0/N:1,23,27,15,13,2,22,14,16,24,26,12,17,3,25,18,4,5,10,9,6,21,20,30,28,33,29,19,32,31,7,11,8/E:(2,3)(10,11)(24,25)/rA:33cCCCCCCOOCCOCCCCCCCOOOCCCCCCOOOOOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s9s17;d18;s16;s14;s10;s22;d23;s24;d25;d22s26;s26;s25;s24;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂O₁₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	7

ZAP Information [?]

Total:	3.08604
Area:	627.372
Solvation:	-12.5983
Coulombic:	-161.364

Bond Count [?]

All:	36
Single:	29
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	466.392
H-Bond Donors:	8
H-Bond Acceptors:	12
XLogP:	-1.67
LogP (Chemaxon):	1.21

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value