Rupesin E

CAT: 0926-ZLB90158-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-ZLB90158-01Size:5 mg

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CAS Number

924901-58-6

Smiles

CN1C=CC=C1C=NO

Molecular Formula

C15H22O5

Molecular Weight

282.33 g/mol

Controlled

Chemical Information

Rupesin E

CAS Number	924901-58-6
PubChem CID	134715087
IUPAC Name	[(1R,3S,4S,6S,7S,8S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-yl] 3-methylbutanoate
Molecular Formula	C15H22O5
Molecular Weight	282.33
XLogP	1.3
Topological Polar Surface Area	65
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	446

SMILES

CC(C)CC(=O)O[C@H]1[C@H]2[C@@H]3C[C@@H]([C@]2(O[C@@H](C3=C)O1)C)O

InChI

InChI=1S/C15H22O5/c1-7(2)5-11(17)18-14-12-9-6-10(16)15(12,4)20-13(19-14)8(9)3/h7,9-10,12-14,16H,3,5-6H2,1-2,4H3/t9-,10+,12-,13+,14-,15-/m1/s1

InChIKey

OUZYCPHXWZYMRK-YEZLWPBFSA-N

Chemical Structure

2D Structure

CAS: 924901-58-6

CID: 134715087

Formula: C15H22O5

MW: 282.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	282.33
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	282.14672380
Monoisotopic Mass	282.14672380
Topological Polar Surface Area	65 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	446
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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
FB64958-01	(E, E) -Bisdemethoxycurcumin
FD21756-01	E, E-Dienestrol
AAA46211-01	(E, E) Farnesoic acid
FP27067-01	(E, E) -Piperic acid
KAA48570-01	(E, E) Methyl farnesoate
QNA70135-01	(E, E) -Farnesyl thioacetate
PF16962-01	F-L-E-E-V
PP43404-01	F-L-E-E-V
BB300038	(E, E) -Bisdemethoxycurcumin - Bio-X TM
YEA13421-01	Regaloside E

Catalog	Name
TN4927	Rupesin E