ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4574694

Chemical ID:

4574694

Name [?]:

8-(4-methoxyphenyl)-2,2-dimethyl-3,7,9-trioxaspiro[5.5]undecane

SMILES [?]:

CC1(CC2(CCOC(O2)c3ccc(cc3)OC)CCO1)C

InChi [?]:

InChI=1/C17H24O4/c1-16(2)12-17(9-11-20-16)8-10-19-15(21-17)13-4-6-14(18-3)7-5-13/h4-7,15H,8-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,17,11,15,12,14,5,18,6,19,3,10,13,8,2,4,16,7,20,9/E:(1,2)(4,5)(6,7)/rA:21cCCCCCCOCOCCCCCCOCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;d11;s12;d13;d10s14;s13;s16;s4;s18;s2s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	5.98371
Area:	456.618
Solvation:	-5.43174
Coulombic:	-32.7037

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	292.37
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.07
LogP (Chemaxon):	1.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value