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Esterbut-3

CAT: 0931-T25388-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25388-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125161-47-9
Target
Others
Related Pathways
Others
Bioactivity
Esterbut-3 stabilizes butyric acid as a potent tumor cell proliferation inhibitor in vivo.
Smiles
O(C(CCC)=O)[C@@H]1[C@@]2([C@](O[C@@]1([C@@H](CO)O)[H])(OC(C)(C)O2)[H])[H]
Molecular Formula
C13H22O7
Molecular Weight
290.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Esterbut-3

stabilizes butyric acid as a potent inhibitor of tumor cell proliferation in vivo; RN given refers to (alpha-D)-isomer; RN for cpd without isomeric designation not avail 7/91

CAS Number125161-47-9
PubChem CID130381
IUPAC Name[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
Molecular FormulaC13H22O7
Molecular Weight290.31
XLogP-0.2
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity357
SMILES
CCCC(=O)O[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC(O2)(C)C
InChI
InChI=1S/C13H22O7/c1-4-5-8(16)17-10-9(7(15)6-14)18-12-11(10)19-13(2,3)20-12/h7,9-12,14-15H,4-6H2,1-3H3/t7-,9-,10+,11-,12-/m1/s1
InChIKey
WFVFQUPBGWFLMB-DVYMNCLGSA-N
Chemical Structure
2D Structure
2D structure of Esterbut-3
CAS: 125161-47-9
CID: 130381
Formula: C13H22O7
MW: 290.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.31
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass290.13655304
Monoisotopic Mass290.13655304
Topological Polar Surface Area94.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-105414Esterbut-3
HY-118719Esterbut-6
PC68253,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
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sc-260433A3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
QMC01729-013- (3,3,3-Trifluoropropoxy) pyridine
JFC42829-013- (3,3,3-Trifluoropropyl) aniline
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