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R(+)-IAA 94

CAT: 0572-TRC-I100000-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I100000-1GSize:1 g
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CAS Number
54197-31-8
Synonyms
(R)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)oxy]acetic Acid; (+)[(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-5-indanyl)oxy]acetic Acid
Hazard Statement
No Data Available
Smiles
O=C(O)COC1=CC2=C(C([C@](C3CCCC3)(C)C2)=O)C(Cl)=C1Cl
Molecular Formula
C17H18Cl2O4
Molecular Weight
357.23
InChI
InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)
Additionnal Information
IUPAC name: (R)-2-((6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
Shipping Conditions
Room Temperature

Chemical Information

(R)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
CAS Number54197-31-8
PubChem CID6603874
IUPAC Name2-[[(2R)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid
Molecular FormulaC17H18Cl2O4
Molecular Weight357.2
XLogP5.1
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity491
SMILES
C[C@@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
InChI
InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m1/s1
InChIKey
RNOJGTHBMJBOSP-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of (R)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
CAS: 54197-31-8
CID: 6603874
Formula: C17H18Cl2O4
MW: 357.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.2
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass356.0582144
Monoisotopic Mass356.0582144
Topological Polar Surface Area63.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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