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Ocobullenone

CAT: 0013-GTR19209543-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209543-03Size:25 mg
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Description
Ocobullenone is a small molecule compound that acts as an enzyme inhibitor. It is a valuable research tool for biochemical studies, facilitating the investigation of enzymatic pathways in both in vitro assays and cellular research models.
CAS Number
149990-50-1
Smiles
C[C@H]1[C@]23C[C@] (CC=C) ([C@H]1C=4C=C5C (=C (OC) C4) OCO5) C (=O) C=C2OCO3
Molecular Formula
C21H22O6
Molecular Weight
370.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ocobullenone

Ocobullenone has been reported in Cryptocarya liebertiana, Ocotea cymosa, and Ocotea bullata with data available.

CAS Number149990-50-1
PubChem CID197600
IUPAC Name(1R,8R,9R,10R)-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
Molecular FormulaC21H22O6
Molecular Weight370.4
XLogP2.8
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity688
SMILES
C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C(=C4)OC)OCO5
InChI
InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18-,20+,21-/m1/s1
InChIKey
VMBFNOIPGQFDTB-XFHMVGKKSA-N
Chemical Structure
2D Structure
2D structure of Ocobullenone
CAS: 149990-50-1
CID: 197600
Formula: C21H22O6
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass370.14163842
Monoisotopic Mass370.14163842
Topological Polar Surface Area63.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity688
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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CatalogName
T70535-01Ocobullenone

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