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85643-91-0 | 2-Butenoic acid, 2-methyl-, (3S,3aR,5aS,6R,9aR,9bS)-6-(acetyloxy)-2,3,3a,4,5,5a,6,7,9a,9b-decahydro-3,5a,9-trimethyl-2-oxonaphtho(1,2-b)furan-3-yl ester, (2Z)-
CAS No: 85643-91-0 Catalog No: AG004TN3 MDL No:
Product Description
Catalog Number:
AG004TN3
Chemical Name:
2-Butenoic acid, 2-methyl-, (3S,3aR,5aS,6R,9aR,9bS)-6-(acetyloxy)-2,3,3a,4,5,5a,6,7,9a,9b-decahydro-3,5a,9-trimethyl-2-oxonaphtho(1,2-b)furan-3-yl ester, (2Z)-
CAS Number:
85643-91-0
Molecular Formula:
C22H30O6
Molecular Weight:
390.4700
IUPAC Name:
[(3S,3aR,5aS,6R,9aR,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
InChI:
InChI=1S/C22H30O6/c1-7-12(2)19(24)28-22(6)15-10-11-21(5)16(26-14(4)23)9-8-13(3)17(21)18(15)27-20(22)25/h7-8,15-18H,9-11H2,1-6H3/t15-,16-,17+,18-,21-,22+/m1/s1
InChI Key:
TURJFYBHQNTMCA-GAQXIGJGSA-N
SMILES:
C/C=C(\C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1CC[C@]1([C@H]2C(=CC[C@H]1OC(=O)C)C)C)/C
Properties
Complexity:
765
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
390.204g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
390.476g/mol
Monoisotopic Mass:
390.204g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.5
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