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6',7'-Epoxybergamottin

CAT: 0013-GTR19190444-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190444-01Size:1 mg
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Description
6',7'-Epoxybergamottin
CAS Number
206978-14-5
Field of Research
Metabolism Research
Smiles
O (C/C=C (/CCC1C (C) (C) O1) \C) C=2C3=C (C=C4C2C=CO4) OC (=O) C=C3
Molecular Formula
C21H22O5
Molecular Weight
354.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Epoxybergamottin

Epoxybergamottin is a member of psoralens.

CAS Number206978-14-5
PubChem CID9946625
IUPAC Name4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one
Molecular FormulaC21H22O5
Molecular Weight354.4
XLogP4.3
Topological Polar Surface Area61.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity608
SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C
InChI
InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+
InChIKey
OOKSPQLCQUBEKU-MDWZMJQESA-N
Chemical Structure
2D Structure
2D structure of Epoxybergamottin
CAS: 206978-14-5
CID: 9946625
Formula: C21H22O5
MW: 354.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass354.14672380
Monoisotopic Mass354.14672380
Topological Polar Surface Area61.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity608
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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