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117176-79-1 | 1H-Benzo[c]xanthene, 4,4a,5,6,6a,7,12a,12b-octahydro-4a,12a-dimethyl-2-(1-methylethyl)-, (4aR,6aR,12aR,12bR)-rel-
CAS No: 117176-79-1 Catalog No: AG000DUM MDL No:
Product Description
Catalog Number:
AG000DUM
Chemical Name:
1H-Benzo[c]xanthene, 4,4a,5,6,6a,7,12a,12b-octahydro-4a,12a-dimethyl-2-(1-methylethyl)-, (4aR,6aR,12aR,12bR)-rel-
CAS Number:
117176-79-1
Molecular Formula:
C22H30O
Molecular Weight:
310.4730
IUPAC Name:
(4aR,6aR,12aR,12bR)-4a,12a-dimethyl-2-propan-2-yl-4,5,6,6a,7,12b-hexahydro-1H-benzo[c]xanthene
InChI:
InChI=1S/C22H30O/c1-15(2)16-9-11-21(3)12-10-18-13-17-7-5-6-8-19(17)23-22(18,4)20(21)14-16/h5-9,15,18,20H,10-14H2,1-4H3/t18-,20-,21+,22-/m1/s1
InChI Key:
WKMGWRYKSQSUKY-PSWRPDDJSA-N
SMILES:
CC(C1=CC[C@@]2([C@@H](C1)[C@]1(C)Oc3ccccc3C[C@H]1CC2)C)C
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
310.23g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.481g/mol
Monoisotopic Mass:
310.23g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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