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10-O-Acetylisocalamendiol

CAT: 0013-GTR19182833Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182833Size:5 mg
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Description
10-O-Acetylisocalamendiol (CAS 1432064-69-1) is a natural sesquiterpenoid used in life science research. It serves as a biochemical tool for in vitro studies, particularly in the investigation of plant-derived bioactive compounds and their potential biological activities.
CAS Number
1432064-69-1
Smiles
CC (C) [C@@H]1CC[C@@] (C) (OC (C) =O) [C@@H]2CCC (=C) C[C@@]12O
Molecular Formula
C17H28O3
Molecular Weight
280.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

10-O-Acetylisocalamendiol
CAS Number1432064-69-1
PubChem CID124519251
IUPAC Name[(1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
Molecular FormulaC17H28O3
Molecular Weight280.4
XLogP3
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity414
SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)OC(=O)C
InChI
InChI=1S/C17H28O3/c1-11(2)14-8-9-16(5,20-13(4)18)15-7-6-12(3)10-17(14,15)19/h11,14-15,19H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+/m0/s1
InChIKey
VFQTZHSGAKUHKS-MWDXBVQZSA-N
Chemical Structure
2D Structure
2D structure of 10-O-Acetylisocalamendiol
CAS: 1432064-69-1
CID: 124519251
Formula: C17H28O3
MW: 280.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight280.4
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass280.20384475
Monoisotopic Mass280.20384475
Topological Polar Surface Area46.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity414
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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