ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4317591

Chemical ID:

4317591

Name [?]:

2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl-phenyl-methanol

SMILES [?]:

c1ccc(cc1)C(c2ccc3c(c2)OCCCO3)O

InChi [?]:

InChI=1/C16H16O3/c17-16(12-5-2-1-3-6-12)13-7-8-14-15(11-13)19-10-4-9-18-14/h1-3,5-8,11,16-17H,4,9-10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,16,3,5,9,10,17,15,13,4,8,11,12,7,19,18,14/E:(2,3)(5,6)/rA:19cCCCCCCCCCCCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s11s17;s7;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	6.25854
Area:	432.462
Solvation:	-4.553
Coulombic:	-34.0275

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	256.296
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.76
LogP (Chemaxon):	2.73

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