Pd 128907

CAT: 0926-YEA59464-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-YEA59464-04Size:50 mg

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CAS Number

123594-64-9

MDL Number

MFCD00210210

Smiles

CCCN1CCOC2C1COC3=C2C=C (C=C3) O

Molecular Formula

C14H19NO3

Molecular Weight

249.3 g/mol

Controlled

Chemical Information

PD 128907

CAS Number	123594-64-9
PubChem CID	115107
IUPAC Name	(4aS,10bS)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol
Molecular Formula	C14H19NO3
Molecular Weight	249.30
XLogP	2
Topological Polar Surface Area	41.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	286

SMILES

CCCN1CCO[C@@H]2[C@@H]1COC3=C2C=C(C=C3)O

InChI

InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m0/s1

InChIKey

YOILXOMTHPUMRG-JSGCOSHPSA-N

Chemical Structure

2D Structure

CAS: 123594-64-9

CID: 115107

Formula: C14H19NO3

MW: 249.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	249.30
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	249.13649347
Monoisotopic Mass	249.13649347
Topological Polar Surface Area	41.9 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes