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Scillascillin

CAT: 0926-CCA70607-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CCA70607-03Size:5 mg
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CAS Number
52706-07-7
MDL Number
MFCD20260990
Smiles
C1C2=CC3=C (C=C2C14COC5=CC (=CC (=C5C4=O) O) O) OCO3
Molecular Formula
C17H12O6
Molecular Weight
312.27 g/mol
Controlled
No

Chemical Information

Scillascillin

(3R)-5,7-dihydroxy-2H-9',11'-dioxaspiro[1-benzopyran-3,4'-tricyclo[6.3.0.0³,⁶]undecane]-1'(8'),2',6'-trien-4-one has been reported in Scilla luciliae, Merwilla plumbea, and other organisms with data available.

CAS Number52706-07-7
PubChem CID75492722
IUPAC Name(3R)-5,7-dihydroxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
Molecular FormulaC17H12O6
Molecular Weight312.27
XLogP1.6
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity523
SMILES
C1C2=CC3=C(C=C2[C@@]14COC5=CC(=CC(=C5C4=O)O)O)OCO3
InChI
InChI=1S/C17H12O6/c18-9-2-11(19)15-14(3-9)21-6-17(16(15)20)5-8-1-12-13(4-10(8)17)23-7-22-12/h1-4,18-19H,5-7H2/t17-/m0/s1
InChIKey
SAXOGBBWXWKZKR-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of Scillascillin
CAS: 52706-07-7
CID: 75492722
Formula: C17H12O6
MW: 312.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.27
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass312.06338810
Monoisotopic Mass312.06338810
Topological Polar Surface Area85.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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