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120051-54-9 | 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-, (3S,4S)-
CAS No: 120051-54-9 Catalog No: AG000Q7E MDL No:MFCD20274733
Product Description
Catalog Number:
AG000Q7E
Chemical Name:
2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-3-hydroxy-, (3S,4S)-
CAS Number:
120051-54-9
Molecular Formula:
C20H18O7
Molecular Weight:
370.3527
MDL Number:
MFCD20274733
IUPAC Name:
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one
InChI:
InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1
InChI Key:
OTWLSQPCSOEBAY-XOBRGWDASA-N
SMILES:
O=C1OC[C@@H]([C@@]1(O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
370.105g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.357g/mol
Monoisotopic Mass:
370.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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