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Methyl dodonate A acetate

CAT: 0804-HY-N3277Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N3277Size:1 Each
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Description
Methyl dodonate A acetate is a Diterpenoids product that can be isolated from the herbs of Dodonaea viscosa[1].
CAS Number
349487-98-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/methyl-dodonate-a-acetate.html
Smiles
COC([C@@]12[C@]3([C@@]([C@@H](OC(C)=O)C=C2)([H])[C@](C)([C@H](C)CC3)CCC4=COC=C4)C1)=O
Molecular Formula
C23H30O5
Molecular Weight
386.48
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Methyl dodonate A acetate
CAS Number349487-98-5
PubChem CID21673293
IUPAC Namemethyl (1aS,4S,4aR,5S,6R,8aS)-4-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate
Molecular FormulaC23H30O5
Molecular Weight386.5
XLogP4.6
Topological Polar Surface Area65.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity686
SMILES
C[C@@H]1CC[C@@]23C[C@@]2(C=C[C@@H]([C@@H]3[C@@]1(C)CCC4=COC=C4)OC(=O)C)C(=O)OC
InChI
InChI=1S/C23H30O5/c1-15-5-10-22-14-23(22,20(25)26-4)11-7-18(28-16(2)24)19(22)21(15,3)9-6-17-8-12-27-13-17/h7-8,11-13,15,18-19H,5-6,9-10,14H2,1-4H3/t15-,18+,19-,21+,22+,23+/m1/s1
InChIKey
KVAOLDXEOWNRQY-WMJZEDCSSA-N
Chemical Structure
2D Structure
2D structure of Methyl dodonate A acetate
CAS: 349487-98-5
CID: 21673293
Formula: C23H30O5
MW: 386.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.5
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass386.20932405
Monoisotopic Mass386.20932405
Topological Polar Surface Area65.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity686
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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