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797037-94-6 | Carbonic acid, ethenyl(1S,5R)-3-ethynyl-5-hydroxy-2-methyl-2-cyclohexen-1-yl ester
CAS No: 797037-94-6 Catalog No: AG005IM8 MDL No:
Product Description
Catalog Number:
AG005IM8
Chemical Name:
Carbonic acid, ethenyl(1S,5R)-3-ethynyl-5-hydroxy-2-methyl-2-cyclohexen-1-yl ester
CAS Number:
797037-94-6
Molecular Formula:
C12H13O4-
Molecular Weight:
221.2292
IUPAC Name:
[(1S,5R)-1-ethenyl-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] carbonate
InChI:
InChI=1S/C12H14O4/c1-4-9-6-10(13)7-12(5-2,8(9)3)16-11(14)15/h1,5,10,13H,2,6-7H2,3H3,(H,14,15)/p-1/t10-,12-/m1/s1
InChI Key:
CDWIQGOPFHZKLF-ZYHUDNBSSA-M
SMILES:
[O-]C(=O)O[C@@]1(C[C@H](O)CC(=C1C)C#C)C=C
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
221.081g/mol
Formal Charge:
-1
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.232g/mol
Monoisotopic Mass:
221.081g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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