Toddalolactone

CAT: 0127-BUP00118-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00118-06Size:200 mg

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CAS Number

483-90-9

Synonyms

(+) -Toddalolactone

Purity

=98%

Smiles

COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O

Chemical Information

6-((2R)-2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-1-benzopyran-2-one

Toddalolactone is a member of coumarins.

CAS Number	483-90-9
PubChem CID	160485
IUPAC Name	6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Molecular Formula	C16H20O6
Molecular Weight	308.33
XLogP	1.4
Topological Polar Surface Area	85.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	432

SMILES

CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O

InChI

InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1

InChIKey

GLWPLQBQHWYKRK-CYBMUJFWSA-N

Chemical Structure

2D Structure

CAS: 483-90-9

CID: 160485

Formula: C16H20O6

MW: 308.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	308.33
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	308.12598835
Monoisotopic Mass	308.12598835
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	432
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA8057-20	Toddalolactone
TN7021-01	Ent-toddalolactone
HY-N0518R	Toddalolactone (Standard)
372026	Toddalolactone discontinued
TFA61435-01	Toddalolactone 3′-o-methyl ether
MBS5787994	Toddalolactone 3?-O-ethyl ether
TN5893	Toddalolactone 3′-O-ethyl ether