4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol

C17H23FO2 — CID 162647359

IUPAC4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(O)cc1)CC2(C)F
InChIInChI=1S/C17H23FO2/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)18)12-4-6-13(19)7-5-12/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyZJIPWZOJUSFERA-QJRZYCHDSA-N
MW278.37 g/mol
LogP4.39
Rot. Bonds1

About 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol

4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol (PubChem CID 162647359) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol
PubChem CID162647359
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(O)cc1)CC2(C)F
InChIInChI=1S/C17H23FO2/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)18)12-4-6-13(19)7-5-12/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyZJIPWZOJUSFERA-QJRZYCHDSA-N
XLogP4.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol?
The IUPAC name of 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol (CID 162647359) is 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol.
What is the SMILES notation for 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol?
The canonical SMILES for 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(O)cc1)CC2(C)F.
What is the InChIKey of 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol?
The InChIKey is ZJIPWZOJUSFERA-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H23FO2/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)18)12-4-6-13(19)7-5-12/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1.
What are the key properties of 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol?
4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol has a molecular weight of 278.37 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol is sourced from PubChem (CID 162647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).