ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5209110

Chemical ID:

5209110

Name [?]:

5-[(3-hydroxy-4-methoxy-phenyl)methoxymethyl]-2-methoxy-phenol

SMILES [?]:

COc1ccc(cc1O)COCc2ccc(c(c2)O)OC

InChi [?]:

InChI=1/C16H18O5/c1-19-15-5-3-11(7-13(15)17)9-21-10-12-4-6-16(20-2)14(18)8-12/h3-8,17-18H,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,5,14,4,15,7,18,10,12,6,13,8,17,3,16,9,19,2,20,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:21nCOCCCCCCOCOCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈O₅
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	5.12747
Area:	509.137
Solvation:	-7.60095
Coulombic:	-54.9269

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	290.311
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.03
LogP (Chemaxon):	2.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value