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Isoboonein acetate

CAT: 0804-HY-N4001Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N4001Size:1 Each
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Description
Isoboonein acetate is a Iridoids product that can be isolated from the herbs of Rauvolfia vomitoria[1].
CAS Number
99891-77-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/isoboonein-acetate.html
Smiles
C[C@@H]1[C@]2([H])[C@](CC(OC2)=O)([H])C[C@@H]1OC(C)=O
Molecular Formula
C11H16O4
Molecular Weight
212.24
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isoboonein acetate
CAS Number99891-77-7
PubChem CID10608582
IUPAC Name[(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] acetate
Molecular FormulaC11H16O4
Molecular Weight212.24
XLogP1.2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity286
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)C2)OC(=O)C
InChI
InChI=1S/C11H16O4/c1-6-9-5-14-11(13)4-8(9)3-10(6)15-7(2)12/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10+/m1/s1
InChIKey
MBJHSEZGXPVNLN-QQRDMOCMSA-N
Chemical Structure
2D Structure
2D structure of Isoboonein acetate
CAS: 99891-77-7
CID: 10608582
Formula: C11H16O4
MW: 212.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.24
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass212.10485899
Monoisotopic Mass212.10485899
Topological Polar Surface Area52.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity286
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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