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Sorbitol Impurity 3

CAT: 1299-RM-S150203-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S150203-02Size:25 mg
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CAS Number
185756-31-4
Synonyms
(3R,3aR,6S,6aR) -hexahydrofuro[3,2-b]furan-3,6-diyl bis (4-hydroxybenzoate)
Molecular Formula
C20H18O8
Molecular Weight
386.36
Target Alternative Name
Sorbitol
Product Name Synonym
(3R,3aR,6S,6aR) -hexahydrofuro[3,2-b]furan-3,6-diyl bis (4-hydroxybenzoate)

Chemical Information

(3R,3aR,6S,6aR)-Hexahydrofuro(3,2-b)furan-3,6-diyl bis(4-hydroxybenzoate)
CAS Number185756-31-4
PubChem CID18664186
IUPAC Name[(3S,3aR,6R,6aR)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
Molecular FormulaC20H18O8
Molecular Weight386.4
XLogP2.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity515
SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H18O8/c21-13-5-1-11(2-6-13)19(23)27-15-9-25-18-16(10-26-17(15)18)28-20(24)12-3-7-14(22)8-4-12/h1-8,15-18,21-22H,9-10H2/t15-,16+,17-,18-/m1/s1
InChIKey
COSAGRDGLGPYDP-XMTFNYHQSA-N
Chemical Structure
2D Structure
2D structure of (3R,3aR,6S,6aR)-Hexahydrofuro(3,2-b)furan-3,6-diyl bis(4-hydroxybenzoate)
CAS: 185756-31-4
CID: 18664186
Formula: C20H18O8
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass386.10016753
Monoisotopic Mass386.10016753
Topological Polar Surface Area112 Ų
Heavy Atom Count28
Formal Charge0
Complexity515
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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