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6',7'-Dihydroxy bergamottin

CAT: 0926-FD22049-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FD22049-01Size:1 mg
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CAS Number
145414-76-2
Synonyms
4-[[ (2E) -6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one
MDL Number
MFCD01310683
Smiles
C/C (=C\COC1=C2C=CC (=O) OC2=CC3=C1C=CO3) /CCC (C (C) (C) O) O
Molecular Formula
C21H24O6
Molecular Weight
372.41 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

6',7'-Dihydroxybergamottin

6',7'-Dihydroxybergamottin is a member of psoralens.

CAS Number145414-76-2
PubChem CID6440498
IUPAC Name4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
Molecular FormulaC21H24O6
Molecular Weight372.4
XLogP3.4
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity595
SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC(C(C)(C)O)O
InChI
InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+
InChIKey
IXZUPBUEKFXTSD-MDWZMJQESA-N
Chemical Structure
2D Structure
2D structure of 6',7'-Dihydroxybergamottin
CAS: 145414-76-2
CID: 6440498
Formula: C21H24O6
MW: 372.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass372.15728848
Monoisotopic Mass372.15728848
Topological Polar Surface Area89.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity595
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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