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102092-23-9 | Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
CAS No: 102092-23-9 Catalog No: AG0006LM MDL No:
Product Description
Catalog Number:
AG0006LM
Chemical Name:
Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
CAS Number:
102092-23-9
Molecular Formula:
C24H31ClO6
Molecular Weight:
450.9523
IUPAC Name:
[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
InChI:
InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3/t12-,14+,17-,21+,24-/m1/s1
InChI Key:
OMAGQTXDHXASNM-RNNQDMPLSA-N
SMILES:
OCC1=C2[C@H](OC(=O)c3c(O)cc(c(c3C)Cl)OC)C[C@@]2([C@@H]2[C@H]([C@@H]1O)CC(C2)(C)C)C
Properties
Complexity:
765
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
450.181g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
450.956g/mol
Monoisotopic Mass:
450.181g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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