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Cyperanic acid

CAT: 0013-GTR19227721-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227721-01Size:1 mg
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Description
Cyperanic acid (CAS 117869-89-3) is a research chemical utilized in life science studies. It serves as a biochemical tool for in vitro investigations into plant metabolism and natural product biosynthesis.
CAS Number
117869-89-3
Smiles
CC (=O) [C@]12C[C@@H] (CC[C@@]1 (C) CC[C@@H]2O) C (=C) C (O) =O
Molecular Formula
C15H22O4
Molecular Weight
266.337
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid

2-[(3S,3Ar,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid is an organic hydroxy compound.

CAS Number117869-89-3
PubChem CID189528
IUPAC Name2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
Molecular FormulaC15H22O4
Molecular Weight266.33
XLogP2.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity441
SMILES
CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@@H]2O)C)C(=C)C(=O)O
InChI
InChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1
InChIKey
QHMVDJGMBDTIEY-DHMWGJHJSA-N
Chemical Structure
2D Structure
2D structure of 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
CAS: 117869-89-3
CID: 189528
Formula: C15H22O4
MW: 266.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.33
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass266.15180918
Monoisotopic Mass266.15180918
Topological Polar Surface Area74.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity441
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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