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(±)2´-Epi-5-deoxy-strigol

CAT: 0572-TRC-E582285-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E582285-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139628-05-0
Synonyms
(3E,3aS,8bR)-rel-3-[[[(2R)-2,5-Dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl-2H-indeno[1,2-b]furan-2-one; [3E(S*),3aα,8bα]-(±)-3-[[(2,5-Dihydro-5-oxo-4-methyl-2-furanyl)oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl-2H-indeno[1,2-b]furan-2-one; rel-(3E,3aS,8bR)-3-[[[(2R)-2,5-Dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl-2H-indeno[1,2-b]furan-2-one; [3E(S*),3aα,8bα]-3-[[(2,5-dihydro-5-oxo-4-methyl-2-furanyl)oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-8,8-Dimethyl-2H-Indeno[1,2-b]furan-2-one;
Hazard Statement
No Data Available
Smiles
O=C(/C1=C/O[C@H](C=C2C)OC2=O)O[C@@]3([H])[C@]1([H])CC4=C3C(C)(C)CCC4
Molecular Formula
C19H22O5
Molecular Weight
330.37
InChI
InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14+,16+/m1/s1
Additionnal Information
IUPAC name: (3aR,8bS,E)-8,8-dimethyl-3-((((S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one
Shipping Conditions
Room Temperature

Chemical Information

2'-epi-5-Deoxystrigol
CAS Number139628-05-0
PubChem CID15102685
IUPAC Name(3E,3aR,8bS)-8,8-dimethyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
Molecular FormulaC19H22O5
Molecular Weight330.4
XLogP2.7
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity709
SMILES
CC1=C[C@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CCC4)(C)C
InChI
InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14+,16+/m1/s1
InChIKey
QXTUQXRFEBHUBA-MDVYPADHSA-N
Chemical Structure
2D Structure
2D structure of 2'-epi-5-Deoxystrigol
CAS: 139628-05-0
CID: 15102685
Formula: C19H22O5
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass330.14672380
Monoisotopic Mass330.14672380
Topological Polar Surface Area61.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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