(-) -Toddanol

CAT: 0926-CDA71599-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-CDA71599-02Size:25 mg

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CAS Number

77715-99-2

Smiles

CCCC (=O) C1=CC (=C (C (=C1) C) Cl) C

Molecular Formula

C16H18O5

Molecular Weight

290.31 g/mol

Controlled

Chemical Information

(-)-Toddanol

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

CAS Number	77715-99-2
PubChem CID	102004726
IUPAC Name	6-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
Molecular Formula	C16H18O5
Molecular Weight	290.31
XLogP	2.7
Topological Polar Surface Area	65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	430

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

CAS: 77715-99-2

CID: 102004726

Formula: C16H18O5

MW: 290.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.31
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	290.11542367
Monoisotopic Mass	290.11542367
Topological Polar Surface Area	65 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	430
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
CDA63608-01	Toddanone

Catalog	Name
GTR19164561-01	Toddanol
HY-N10783-01	(-) -Toddanol