200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 115995-12-5
115995-12-5 | 2-Butenoic acid, 3-methyl-, (3aR,4R,5R,9aR,9bS)-2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-5-yl ester
CAS No: 115995-12-5 Catalog No: AG000HE3 MDL No:
Product Description
Catalog Number:
AG000HE3
Chemical Name:
2-Butenoic acid, 3-methyl-, (3aR,4R,5R,9aR,9bS)-2,3,3a,4,5,7,9a,9b-octahydro-4,9a-dihydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-5-yl ester
CAS Number:
115995-12-5
Molecular Formula:
C20H22O7
Molecular Weight:
374.3845
IUPAC Name:
[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
InChI:
InChI=1S/C20H22O7/c1-8(2)6-13(22)26-17-11(5)15-12(21)7-9(3)20(15,25)18-14(16(17)23)10(4)19(24)27-18/h6-7,14,16-18,23,25H,4H2,1-3,5H3/t14-,16-,17-,18+,20-/m1/s1
InChI Key:
AGGJZXSACXUOJX-ILCCUAOLSA-N
SMILES:
CC(=CC(=O)O[C@H]1[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@]2(C(=C1C)C(=O)C=C2C)O)C
Properties
Complexity:
856
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
374.137g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
374.389g/mol
Monoisotopic Mass:
374.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.