Hydroxy-ß-sanshool

CAT: 0127-BUP20130-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20130-01Size:1 mg

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CAS Number

97465-69-5

Synonyms

Hydroxy-beta-sanshool

Purity

=98%

Smiles

CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)=C)[C@]2(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]12C

Chemical Information

Hydroxy-Beta-Sanshool

hydroxy-β-sanshool has been reported in Zanthoxylum bungeanum and Zanthoxylum piperitum with data available.

CAS Number	97465-69-5
PubChem CID	10220912
IUPAC Name	(2E,6E,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Molecular Formula	C16H25NO2
Molecular Weight	263.37
XLogP	2.8
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Heavy Atom Count	19
Formal Charge	0
Complexity	363

SMILES

C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)(C)O

InChI

InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+

InChIKey

LHFKHAVGGJJQFF-UMYNZBAMSA-N

Chemical Structure

2D Structure

CAS: 97465-69-5

CID: 10220912

Formula: C16H25NO2

MW: 263.37

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.37
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	263.188529040
Monoisotopic Mass	263.188529040
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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