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(+)-trans,trans-Abscisic Acid

CAT: 0572-TRC-A110025-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A110025-50MGSize:50 mg
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CAS Number
6755-41-5
Synonyms
(+)-trans,trans-Abscisic Acid; 2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2E,4E)-; 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (E,E)-(S)-(+)- (8CI); 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-
Hazard Statement
No Data Available
Smiles
C\C(=C/C(=O)O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C
Molecular Formula
C15 H20 O4
Molecular Weight
264.317
InChI
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1

Chemical Information

(S)-(+)-abscisic acid

(S)-2-trans-abscisic acid is a 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.

CAS Number6755-41-5
PubChem CID5702609
IUPAC Name(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Molecular FormulaC15H20O4
Molecular Weight264.32
XLogP1.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity494
SMILES
CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C
InChI
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
InChIKey
JLIDBLDQVAYHNE-IBPUIESWSA-N
Chemical Structure
2D Structure
2D structure of (S)-(+)-abscisic acid
CAS: 6755-41-5
CID: 5702609
Formula: C15H20O4
MW: 264.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.32
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass264.13615911
Monoisotopic Mass264.13615911
Topological Polar Surface Area74.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity494
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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467968-01(+) -trans, trans-Abscisic Acid discontinued
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HY-N2549A(±) -trans-Abscisic acid
MBS5825229(+/-)-trans-Abscisic acid
sc-202103A(+) -cis, trans-Abscisic acid
WDB94865-01(+) -cis, trans-Abscisic acid-d6
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