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500592-00-7 | Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-3-phenoxy-, (1S,2S,3R,5R)-
CAS No: 500592-00-7 Catalog No: AG006WCZ MDL No:
Product Description
Catalog Number:
AG006WCZ
Chemical Name:
Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-3-phenoxy-, (1S,2S,3R,5R)-
CAS Number:
500592-00-7
Molecular Formula:
C16H22O
Molecular Weight:
230.3453
IUPAC Name:
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
InChI:
InChI=1S/C16H22O/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14-,15+/m0/s1
InChI Key:
SUDXKFZTIMDWMM-MYZSUADSSA-N
SMILES:
C[C@@H]1[C@H](Oc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
230.167g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.351g/mol
Monoisotopic Mass:
230.167g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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