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439923-16-7 | Isoscabertopin
CAS No: 439923-16-7 Catalog No: AG003AU9 MDL No:MFCD23103667
Product Description
Catalog Number:
AG003AU9
Chemical Name:
Isoscabertopin
CAS Number:
439923-16-7
Molecular Formula:
C20H22O6
Molecular Weight:
358.3851
MDL Number:
MFCD23103667
IUPAC Name:
[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate
InChI:
InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7+,11-5-/t14-,15-,16+,17+/m1/s1
InChI Key:
FTPHYXGWMIZVMP-GAFRNKKQSA-N
SMILES:
C/C=C(\C(=O)O[C@H]1CC2=C[C@H](OC2=O)C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
2
Exact Mass:
358.142g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.39g/mol
Monoisotopic Mass:
358.142g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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