7,7a-Diepialexine

CAT: 0926-MD44495Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-MD44495Size:10 mg

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CAS Number

126655-21-8

MDL Number

MFCD00898252

Smiles

C1CN2C (C (C (C2C1O) O) O) CO

Controlled

Chemical Information

1,2,7-Trihydroxy-3-(hydroxymethyl)hexahydro-1H-pyrrolizine

CAS Number	126655-21-8
PubChem CID	500091
IUPAC Name	3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Molecular Formula	C8H15NO4
Molecular Weight	189.21
XLogP	-1.7
Topological Polar Surface Area	84.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	201

SMILES

C1CN2C(C(C(C2C1O)O)O)CO

InChI

InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2

InChIKey

AIQMLBKBQCVDEY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 126655-21-8

CID: 500091

Formula: C8H15NO4

MW: 189.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.21
XLogP3	-1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	189.10010796
Monoisotopic Mass	189.10010796
Topological Polar Surface Area	84.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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YEA25108-01	[4S- (4α,7β,7aα) ]-7,7a-Dihydro-7-hydroxy-4-methoxy-4H-furo[3,2-c]pyran-2 (6H) -one
EAA74355-01	1,3,3a,4,7,7a-Hexahydro-2-benzofuran
FH23946-01	7a-Hydroxy cholesterol
PBA16329-01	1,4,5,6,7,7a-Hexahydro-inden-2-one
FT28146-01	5,6,7,7a-Tetrahydrothieno[3,2-c]pyridinone hydrochloride
FC20418-01	(3b,7a) -Cholest-5-ene-3,7-diol 3-benzoate
CAA14487-01	Cis-2,3,3a,4,7,7a-hexahydro-1h-isoindole
QDA53402-01	2,3,3a,4,7,7a-Hexahydro-1H-inden-2-one

Catalog	Name
293245	7,7a-Diepialexine
TBZ1236	7,7α-Diepialexine
TBZ1235	1,7α-Diepialexine
T72250-01	4aα,7α,7aα-Nepetalactone
295033-01	3,7,7a-Triepicasuarine
OR1023569-01	3a,4,7,7a-Tetrahydroindene
RG-P022602-01	7-Hydroxy-4,4,7A-Trimethyl-5,6,7,7A-Tetrahydrobenzofuran-2 (4H) -One
OR24897	7a-acetyl-7-hydroxy-7,7a-dihydronaphtho[2,3-b]oxiren-2 (1aH) -one
P1036	PLL3.7-Hsa-Let-7a-1miRNA
OR1011246-01	4,4,7a-Trimethyl-5,6,7,7a-Tetrahydrobenzofuran-2 (4H) -One