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102092-44-4 | Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2α,4α,4aα,7aα,7bβ)]-
CAS No: 102092-44-4 Catalog No: AG0006LK MDL No:
Product Description
Catalog Number:
AG0006LK
Chemical Name:
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2α,4α,4aα,7aα,7bβ)]-
CAS Number:
102092-44-4
Molecular Formula:
C24H32O6
Molecular Weight:
416.5073
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] 2-hydroxy-4-methoxy-6-methylbenzoate
InChI:
InChI=1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3/t14-,16+,18-,21+,24-/m1/s1
InChI Key:
KIBURFBDQVFUHO-ZXSIQIRYSA-N
SMILES:
COc1cc(C)c(c(c1)O)C(=O)O[C@@H]1C[C@]2(C1=C(CO)[C@H]([C@H]1[C@@H]2CC(C1)(C)C)O)C
Properties
Complexity:
729
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
416.22g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
416.514g/mol
Monoisotopic Mass:
416.22g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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