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Chemical ID: 5230275

Chemical ID:

5230275

Name [?]:

2-hydroxy-2-(3-hydroxy-4-oxo-pyran-2-yl)-3-oxo-8-oxabicyclo[3.2.1]octane-6-carbonitrile

SMILES [?]:

c1coc(c(c1=O)O)C2(C3CC(C(O3)CC2=O)C#N)O

InChi [?]:

InChI=1/C13H11NO6/c14-5-6-3-10-13(18,9(16)4-8(6)20-10)12-11(17)7(15)1-2-19-12/h1-2,6,8,10,17-18H,3-4H2

InChi Info:

AuxInfo=1/0/N:1,2,11,15,18,12,6,13,16,10,5,4,9,19,7,17,8,20,3,14/rA:20cCCOCCCOOCCCCCOCCOCNO/rB:d1;s2;s3;d4;s1s5;d6;s5;s4;s9;s10;s11;s12;s10s13;s13;s9s15;d16;s12;t18;s9;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁NO₆
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	4

ZAP Information [?]

Total:	3.86354
Area:	418.02
Solvation:	-6.58696
Coulombic:	-65.6396

Bond Count [?]

All:	22
Single:	17
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	277.23
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	-0.92
LogP (Chemaxon):	0.52

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