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Carabrol

CAT: 0013-GTR19229261-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229261-01Size:1 mg
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Description
Carabrol (CAS 68776-20-5) is a bioactive small molecule used in life science research. It serves as a valuable tool compound for investigating biological mechanisms in both in vitro and in vivo experimental models.
CAS Number
68776-20-5
Smiles
[H][C@]1 (CCC (C) O) [C@]2 ([H]) C[C@]3 ([H]) C (=C) C (=O) O[C@]3 ([H]) C[C@]12C
Molecular Formula
C15H22O3
Molecular Weight
250.338
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carabrol

Carabrol has been reported in Carpesium macrocephalum and Scalesia with data available.

CAS Number68776-20-5
PubChem CID53323204
IUPAC Name(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
Molecular FormulaC16H24O3
Molecular Weight264.36
XLogP2.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity443
SMILES
C[C@@H](CC[C@H]1[C@]2([C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C)C)O
InChI
InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1
InChIKey
FDFBRCKWUMZDTG-AYWPFRTFSA-N
Chemical Structure
2D Structure
2D structure of Carabrol
CAS: 68776-20-5
CID: 53323204
Formula: C16H24O3
MW: 264.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.36
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass264.17254462
Monoisotopic Mass264.17254462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity443
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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