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7-Deoxy-10-hydroxyloganetin

CAT: 0013-GTR19182272Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182272Size:5 mg
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Description
7-Deoxy-10-hydroxyloganetin
CAS Number
76267-48-6
Smiles
[H][C@]12CC[C@H] (CO) [C@@]1 ([H]) [C@H] (O) OC=C2C (=O) OC |c:13|
Molecular Formula
C11H16O5
Molecular Weight
228.244
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Deoxy-10-hydroxyloganetin
CAS Number76267-48-6
PubChem CID12769690
IUPAC Namemethyl (1R,4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC11H16O5
Molecular Weight228.24
XLogP0.1
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity311
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2CO)O
InChI
InChI=1S/C11H16O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h5-7,9,11-12,14H,2-4H2,1H3/t6-,7-,9-,11-/m1/s1
InChIKey
OZPQFFMUTWSZAL-LUQPRHOASA-N
Chemical Structure
2D Structure
2D structure of 7-Deoxy-10-hydroxyloganetin
CAS: 76267-48-6
CID: 12769690
Formula: C11H16O5
MW: 228.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.24
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass228.09977361
Monoisotopic Mass228.09977361
Topological Polar Surface Area76 Ų
Heavy Atom Count16
Formal Charge0
Complexity311
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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