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115334-00-4 | 2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9R,9aS,9bS)-dodecahydro-8,9-dihydroxy-9-(hydroxymethyl)-3,6-bis(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester
CAS No: 115334-00-4 Catalog No: AG000GML MDL No:
Product Description
Catalog Number:
AG000GML
Chemical Name:
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9R,9aS,9bS)-dodecahydro-8,9-dihydroxy-9-(hydroxymethyl)-3,6-bis(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester
CAS Number:
115334-00-4
Molecular Formula:
C19H24O8
Molecular Weight:
380.3891
IUPAC Name:
[(3aR,4S,6aR,8S,9R,9aS,9bS)-8,9-dihydroxy-9-(hydroxymethyl)-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
InChI:
InChI=1S/C19H24O8/c1-8-4-12(26-17(23)9(2)6-20)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-21/h11-16,20-22,25H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1
InChI Key:
WXULAPKWBLTYSL-URUZQALBSA-N
SMILES:
OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]([C@H](C2)O)(O)CO
Properties
Complexity:
713
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
380.147g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
380.393g/mol
Monoisotopic Mass:
380.147g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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