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1247-46-7 | Cyclopentaneacetic acid, 2-(acetyloxy)-1-methyl-5-[(2S)-1,2,3,4-tetrahydro-6-methoxy-1-oxo-2-naphthalenyl]-, (1S,2S,5S)-
CAS No: 1247-46-7 Catalog No: AG000MN3 MDL No:
Product Description
Catalog Number:
AG000MN3
Chemical Name:
Cyclopentaneacetic acid, 2-(acetyloxy)-1-methyl-5-[(2S)-1,2,3,4-tetrahydro-6-methoxy-1-oxo-2-naphthalenyl]-, (1S,2S,5S)-
CAS Number:
1247-46-7
Molecular Formula:
C21H26O6
Molecular Weight:
374.4275
IUPAC Name:
2-[(1S,2S,5S)-2-acetyloxy-5-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1-methylcyclopentyl]acetic acid
InChI:
InChI=1S/C21H26O6/c1-12(22)27-18-9-8-17(21(18,2)11-19(23)24)16-6-4-13-10-14(26-3)5-7-15(13)20(16)25/h5,7,10,16-18H,4,6,8-9,11H2,1-3H3,(H,23,24)/t16?,17-,18-,21-/m0/s1
InChI Key:
UIYWWYIZBCCDGV-VVIDKITLSA-N
SMILES:
COc1ccc2c(c1)CC[C@H](C2=O)[C@@H]1CC[C@@H]([C@@]1(C)CC(=O)O)OC(=O)C
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
374.173g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.433g/mol
Monoisotopic Mass:
374.173g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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