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CAY10730

CAT: 0013-GTR19191400-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191400-01Size:5 mg
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Description
CAY10730
CAS Number
2206677-06-5
Smiles
COc1ccc2c (Oc3cc (OCc4ccc (cc4) N (=O) =O) ccc3C22OC (=O) c3ccccc23) c1
Molecular Formula
C28H19NO7
Molecular Weight
481.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3'-methoxy-6'-[(4-nitrophenyl)methoxy]-spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
CAS Number2206677-06-5
PubChem CID156589046
IUPAC Name3'-methoxy-6'-[(4-nitrophenyl)methoxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
Molecular FormulaC28H19NO7
Molecular Weight481.5
XLogP5.4
Topological Polar Surface Area99.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity823
SMILES
COC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OCC5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6C(=O)O3
InChI
InChI=1S/C28H19NO7/c1-33-19-10-12-23-25(14-19)35-26-15-20(34-16-17-6-8-18(9-7-17)29(31)32)11-13-24(26)28(23)22-5-3-2-4-21(22)27(30)36-28/h2-15H,16H2,1H3
InChIKey
RYVPFHHZHVISQN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3'-methoxy-6'-[(4-nitrophenyl)methoxy]-spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
CAS: 2206677-06-5
CID: 156589046
Formula: C28H19NO7
MW: 481.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.5
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass481.11615195
Monoisotopic Mass481.11615195
Topological Polar Surface Area99.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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