Dihydromethysticin

CAT: 0607-BA7247-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA7247-1Size:1 mg

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CAS Number

19902-91-1

Form

A solid

Molecular Formula

C15H16O5

Molecular Weight

276.28

Shipping Conditions

Blue ice

Storage Conditions

4°C, protect from light.

Chemical Information

(+)-Dihydromethysticin

Dihydromethysticin is an aromatic ether and a member of 2-pyranones.

CAS Number	19902-91-1
PubChem CID	88308
IUPAC Name	(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
Molecular Formula	C15H16O5
Molecular Weight	276.28
XLogP	2.6
Topological Polar Surface Area	54
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	392

SMILES

COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1

InChIKey

RSIWXFIBHXYNFM-NSHDSACASA-N

Chemical Structure

2D Structure

CAS: 19902-91-1

CID: 88308

Formula: C15H16O5

MW: 276.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.28
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	276.09977361
Monoisotopic Mass	276.09977361
Topological Polar Surface Area	54 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	392
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
AR-M04523-01	Dihydromethysticin
HY-N0921R	Dihydromethysticin (Standard)
TRC-D741071-100MG	Dihydromethysticin-D₃
CS-T-103918	Dihydromethysticin-Dâ