ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4938936

Chemical ID:

4938936

Name [?]:

(7,7-dimethyl-2-methylsulfonyloxy-4,6,8-trioxabicyclo[3.3.0]oct-3-yl)methanol

SMILES [?]:

CC1(OC2C(C(OC2O1)CO)OS(=O)(=O)C)C

InChi [?]:

InChI=1/C9H16O7S/c1-9(2)14-7-6(16-17(3,11)12)5(4-10)13-8(7)15-9/h5-8,10H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,16,10,6,5,4,8,2,11,14,15,7,3,9,12,13/E:(1,2)(11,12)/CRV:17.6/rA:17cCCOCCCOCOCOOSOOCC/rB:s1;s2;s3;s4;s5;s6;s4s7;s2s8;s6;s10;s5;s12;d13;d13;s13;s2;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₆O₇S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	4

ZAP Information [?]

Total:	3.60212
Area:	409.596
Solvation:	-6.63778
Coulombic:	-47.2505

Bond Count [?]

All:	18
Single:	16
Double:	2
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	268.285
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	-0.79
LogP (Chemaxon):	-0.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value