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Calystegine C1

CAT: 0926-XC175857Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-XC175857Size:1 mg
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CAS Number
156705-04-3
Smiles
C1[C@H] ([C@H]2[C@H] ([C@@H] ([C@H] ([C@@]1 (N2) O) O) O) O) O
Molecular Formula
C7H13NO5
Molecular Weight
191.18 g/mol
Controlled
No

Chemical Information

Calystegine C1

(1R,2S,3R,4S,5R,6R)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol has been reported in Duboisia leichhardtii, Ipomoea violacea, and other organisms with data available.

CAS Number156705-04-3
PubChem CID10081256
IUPAC Name(1R,2S,3R,4S,5R,6R)-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Molecular FormulaC7H13NO5
Molecular Weight191.18
XLogP-3.4
Topological Polar Surface Area113
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity225
SMILES
C1[C@H]([C@@H]2[C@@H]([C@H]([C@@H]([C@]1(N2)O)O)O)O)O
InChI
InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKey
GGOJRYWHKVYFQK-XQCVOTFFSA-N
Chemical Structure
2D Structure
2D structure of Calystegine C1
CAS: 156705-04-3
CID: 10081256
Formula: C7H13NO5
MW: 191.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.18
XLogP3-3.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass191.07937252
Monoisotopic Mass191.07937252
Topological Polar Surface Area113 Ų
Heavy Atom Count13
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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