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263368-91-8 | 1(2H)-Naphthalenone, 4-acetyl-3,4-dihydro-3,6,8-trihydroxy-3-methyl-, (3R,4R)-rel-
CAS No: 263368-91-8 Catalog No: AG002SSJ MDL No:MFCD22417332
Product Description
Catalog Number:
AG002SSJ
Chemical Name:
1(2H)-Naphthalenone, 4-acetyl-3,4-dihydro-3,6,8-trihydroxy-3-methyl-, (3R,4R)-rel-
CAS Number:
263368-91-8
Molecular Formula:
C13H14O5
Molecular Weight:
250.2473
MDL Number:
MFCD22417332
IUPAC Name:
(3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
InChI:
InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3/t12-,13-/m1/s1
InChI Key:
QDNOAZOXGLUUEB-CHWSQXEVSA-N
SMILES:
Oc1cc(O)c2c(c1)[C@@H](C(=O)C)[C@](CC2=O)(C)O
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
250.084g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
250.25g/mol
Monoisotopic Mass:
250.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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