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Chemical ID: 6424249

CC1C(C(C(C(O1)OC2C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O

Chemical ID:

6424249

Name [?]:

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

SMILES [?]:

CC1C(C(C(C(O1)OC2C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O

InChi [?]:

InChI=1/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3

InChi Info:

AuxInfo=1/0/N:1,23,24,27,15,13,2,22,14,25,26,16,12,17,3,18,4,5,10,9,6,21,29,28,20,32,19,31,30,7,11,8/rA:32cCCCCCCOOCCOCCCCCCCOOOCCCCCCOOOOO/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;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂O₁₁
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	7

ZAP Information [?]

Total:	3.91589
Area:	614.468
Solvation:	-11.4458
Coulombic:	-146.14

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	450.393
H-Bond Donors:	7
H-Bond Acceptors:	11
XLogP:	-0.64
LogP (Chemaxon):	1.49

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