(2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene

C17H23FO — CID 137326487

IUPAC(2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1)C[C@]2(C)F
InChIInChI=1S/C17H23FO/c1-12-8-9-14-15(10-12)19-16(11-17(14,2)18)13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t12-,14-,15-,16-,17+/m1/s1
InChIKeyGZGIJAWXTUIJPR-NHMWIVBRSA-N
MW262.37 g/mol
LogP4.68
Rot. Bonds1

About (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene

(2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 137326487) has the molecular formula C17H23FO and a molecular weight of 262.37 g/mol. Its IUPAC name is (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID137326487
Molecular FormulaC17H23FO
Molecular Weight262.37 g/mol
Exact Mass262.17
IUPAC Name(2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1)C[C@]2(C)F
InChIInChI=1S/C17H23FO/c1-12-8-9-14-15(10-12)19-16(11-17(14,2)18)13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t12-,14-,15-,16-,17+/m1/s1
InChIKeyGZGIJAWXTUIJPR-NHMWIVBRSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 137326487) is (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1)C[C@]2(C)F.
What is the InChIKey of (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is GZGIJAWXTUIJPR-NHMWIVBRSA-N. The full InChI is InChI=1S/C17H23FO/c1-12-8-9-14-15(10-12)19-16(11-17(14,2)18)13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3/t12-,14-,15-,16-,17+/m1/s1.
What are the key properties of (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 262.37 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 137326487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).