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Chemical ID: 4912957
Chemical ID:
4912957
Name [?]:
8-(1-hydroxyethyl)-3,3-dimethyl-2,4,7-trioxabicyclo[3.3.0]octan-6-ol
SMILES [?]:
CC(C1C2C(C(O1)O)OC(O2)(C)C)O
InChi [?]:
InChI=1/C9H16O5/c1-4(10)5-6-7(8(11)12-5)14-9(2,3)13-6/h4-8,10-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,13,2,3,4,5,6,10,14,8,7,11,9/E:(2,3)/rA:14cCCCCCCOOOCOCCO/rB:s1;s2;s3;s4;s5;s3s6;s6;s5;s9;s4s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H16O5 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 3.2233 |
Area: | 354.704 |
Solvation: | -5.64431 |
Coulombic: | -59.2822 |
Bond Count [?]
All: | 15 |
Single: | 15 |
Double: | 0 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 204.22 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | -0.44 |
LogP (Chemaxon): | 0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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