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CAY10732

CAT: 0013-GTR19190992-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190992-01Size:1 mg
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Description
CAY10732
CAS Number
855751-82-5
Smiles
O=C1OC2 (C3=CC=C (OCC=C) C=C3OC4=CC (OCC=C) =CC=C42) C=5C=CC=CC15
Molecular Formula
C26H20O5
Molecular Weight
412.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3',6'-Bis(allyloxy)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
CAS Number855751-82-5
PubChem CID122394505
IUPAC Name3',6'-bis(prop-2-enoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
Molecular FormulaC26H20O5
Molecular Weight412.4
XLogP5.4
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity653
SMILES
C=CCOC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OCC=C)C5=CC=CC=C5C(=O)O3
InChI
InChI=1S/C26H20O5/c1-3-13-28-17-9-11-21-23(15-17)30-24-16-18(29-14-4-2)10-12-22(24)26(21)20-8-6-5-7-19(20)25(27)31-26/h3-12,15-16H,1-2,13-14H2
InChIKey
HPSUBROQWUILBW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3',6'-Bis(allyloxy)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
CAS: 855751-82-5
CID: 122394505
Formula: C26H20O5
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass412.13107373
Monoisotopic Mass412.13107373
Topological Polar Surface Area54 Ų
Heavy Atom Count31
Formal Charge0
Complexity653
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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