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Isochromophilone IV

CAT: 0931-T125631-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T125631-01Size:1 mg
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CAS Number
167173-90-2
Target
Others
Related Pathways
Others
Bioactivity
Isochromophilone IV is a natural product that can be used as a reference standard. The CAS number of Isochromophilone IV is 167173-90-2.
Smiles
[H][C@]12COC(\C=C\C(\C)=C\[C@@H](C)CC)=CC1=C(Cl)C(=O)[C@](C)(O)[C@@H]2OC(C)=O
Molecular Formula
C21H27ClO5
Molecular Weight
394.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

isochromophilone IV

Isochromophilone IV is a member of cyclohexenones.

CAS Number167173-90-2
PubChem CID6451122
IUPAC Name[(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Molecular FormulaC21H27ClO5
Molecular Weight394.9
XLogP4.1
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity746
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C)(C)O)Cl
InChI
InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1
InChIKey
MMOJJYPBNVVCGY-CTQGMABPSA-N
Chemical Structure
2D Structure
2D structure of isochromophilone IV
CAS: 167173-90-2
CID: 6451122
Formula: C21H27ClO5
MW: 394.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.9
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass394.1547017
Monoisotopic Mass394.1547017
Topological Polar Surface Area72.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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MBS5791103Isochromophilone VI
MBS5790009Isochromophilone IX
MBS5791104Isochromophilone IV

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