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Toddanol

CAT: 0931-TN5894-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5894-01Size:1 mg
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CAS Number
77715-99-2
Target
Others
Related Pathways
Others
Purity
0.9986
Bioactivity
Toddanol ((-) -Toddanol) is a coumarin extracted from the roots of Toddalia.
Smiles
O(C)C1=C2C(=CC(OC)=C1C[C@@H](C(C)=C)O)OC(=O)C=C2
Molecular Formula
C16H18O5
Molecular Weight
290.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(-)-Toddanol

(-)-Toddanol has been reported in Toddalia asiatica and Zanthoxylum asiaticum with data available.

CAS Number77715-99-2
PubChem CID102004726
IUPAC Name6-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
Molecular FormulaC16H18O5
Molecular Weight290.31
XLogP2.7
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity430
SMILES
CC(=C)[C@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O
InChI
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m0/s1
InChIKey
RUCHZOCSENTTRO-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of (-)-Toddanol
CAS: 77715-99-2
CID: 102004726
Formula: C16H18O5
MW: 290.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.31
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass290.11542367
Monoisotopic Mass290.11542367
Topological Polar Surface Area65 Ų
Heavy Atom Count21
Formal Charge0
Complexity430
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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