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113855-37-1 | 1-Naphthaleneheptanoic acid, 1,2,3,5,6,7,8,8a-octahydro-β,δ,3-trihydroxy-2,6-dimethyl-, [1R-[1α(βR*,δR*),2α,3β,6β,8aα]]- (9CI)
CAS No: 113855-37-1 Catalog No: AG0009XJ MDL No:
Product Description
Catalog Number:
AG0009XJ
Chemical Name:
1-Naphthaleneheptanoic acid, 1,2,3,5,6,7,8,8a-octahydro-β,δ,3-trihydroxy-2,6-dimethyl-, [1R-[1α(βR*,δR*),2α,3β,6β,8aα]]- (9CI)
CAS Number:
113855-37-1
Molecular Formula:
C19H32O5
Molecular Weight:
340.4544
IUPAC Name:
(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
InChI:
InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/t11-,12-,14-,15-,16+,17+,18-/m1/s1
InChI Key:
MRKCPMGQBNMKTA-GBRHIFDWSA-N
SMILES:
O[C@@H](C[C@H](CC(=O)O)O)CC[C@H]1[C@@H](C)[C@H](O)C=C2[C@@H]1CC[C@H](C2)C
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
340.225g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
340.46g/mol
Monoisotopic Mass:
340.225g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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