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U 46619

CAT: 0926-GCA98540-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-GCA98540-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56985-40-1
MDL Number
MFCD00135238
Smiles
CCCCC[C@@H] (/C=C/[C@H]1[C@H]2C[C@@H] ([C@@H]1C/C=C\CCCC (=O) O) CO2) O
Molecular Formula
C21H34O4
Molecular Weight
350.5 g/mol
Controlled
No

Chemical Information

U 46619
CAS Number56985-40-1
PubChem CID5311493
IUPAC Name(Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Molecular FormulaC21H34O4
Molecular Weight350.5
XLogP3.9
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count25
Formal Charge0
Complexity457
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O
InChI
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1
InChIKey
LQANGKSBLPMBTJ-BRSNVKEHSA-N
Chemical Structure
2D Structure
2D structure of U 46619
CAS: 56985-40-1
CID: 5311493
Formula: C21H34O4
MW: 350.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass350.24570956
Monoisotopic Mass350.24570956
Topological Polar Surface Area66.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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