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Parabenzlactone
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
3-[(1,3-Benzodioxole-5-yl)methyl]-4-[(1,3-benzodioxole-5-yl)(hydroxy)methyl]tetrahydrofuran-2-one
1 reference
based on heuristic
inferred from InChIKey
mass
370.1052529159999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
(7'S)-parabenzlactone
1 reference
based on heuristic
inferred from InChI
(3S)-3beta-(1,3-Benzodioxole-5-ylmethyl)-4alpha-[(R)-(1,3-benzodioxole-5-yl)hydroxymethyl]tetrahydrofuran-2-one
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₀H₁₈O₇
0 references
canonical SMILES
O=C1OCC(C(O)c2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)[C@H](C4=CC5=C(C=C4)OCO5)O
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Identifiers
InChI
InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19+/m1/s1
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InChIKey
NHMODCAASJDQKF-TYILLQQXSA-N
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CAS Registry Number
27675-77-0
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PubChem CID
168715
1 reference
matched by identifier from
InChIKey
InChIKey
NHMODCAASJDQKF-TYILLQQXSA-N
UniChem compound ID
32047590
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID60950335
1 reference
matched by identifier from
InChIKey
InChIKey
NHMODCAASJDQKF-TYILLQQXSA-N
DSSTOX compound identifier
DTXCID301378497
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