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(-)-Quinic Acid Gamma-Lactone

CAT: 0572-TRC-Q990103-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-Q990103-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
665-27-0
Synonyms
[1S-(exo,exo)]-1,3,4-Trihydroxy-6-oxabicyclo[3.2.1]octan-7-one; (1S,3R,4R,5R)-1,3,4-Trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
Hazard Statement
No Data Available
Smiles
O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O
Molecular Formula
C7H10O5
Molecular Weight
174.15
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CAS Number665-27-0
PubChem CID10125106
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
Molecular FormulaC7H10O5
Molecular Weight174.15
XLogP-1.6
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity228
SMILES
C1[C@H]([C@H]([C@H]2C[C@@]1(C(=O)O2)O)O)O
InChI
InChI=1S/C7H10O5/c8-3-1-7(11)2-4(5(3)9)12-6(7)10/h3-5,8-9,11H,1-2H2/t3-,4-,5-,7+/m1/s1
InChIKey
QPJRIFFWEBJVFN-WYWMIBKRSA-N
Chemical Structure
2D Structure
2D structure of (1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CAS: 665-27-0
CID: 10125106
Formula: C7H10O5
MW: 174.15
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.15
XLogP3-1.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass174.05282342
Monoisotopic Mass174.05282342
Topological Polar Surface Area87 Ų
Heavy Atom Count12
Formal Charge0
Complexity228
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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