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123675-82-1 | Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylic acid, 4-phenyl-, methyl ester
CAS No: 123675-82-1 Catalog No: AG000KXJ MDL No:
Product Description
Catalog Number:
AG000KXJ
Chemical Name:
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxylic acid, 4-phenyl-, methyl ester
CAS Number:
123675-82-1
Molecular Formula:
C16H14O2
Molecular Weight:
238.2812
IUPAC Name:
methyl 4-phenylcubane-1-carboxylate
InChI:
InChI=1S/C16H14O2/c1-18-14(17)16-11-8-12(16)10-13(16)9(11)15(8,10)7-5-3-2-4-6-7/h2-6,8-13H,1H3
InChI Key:
JVRQHWFNIIZXIY-UHFFFAOYSA-N
SMILES:
COC(=O)C12C3C4C2C2C1C3C42c1ccccc1
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.099g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.286g/mol
Monoisotopic Mass:
238.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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