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

C17H23FO2 — CID 162654314

IUPAC2-[(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](c1ccccc1O)CC2(C)F
InChIInChI=1S/C17H23FO2/c1-11-7-8-13-15(9-11)20-16(10-17(13,2)18)12-5-3-4-6-14(12)19/h3-6,11,13,15-16,19H,7-10H2,1-2H3/t11-,13-,15-,16-,17?/m1/s1
InChIKeyAPGXMXBADPRQDW-VBZMASGSSA-N
MW278.37 g/mol
LogP4.39
Rot. Bonds1

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

2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol (PubChem CID 162654314) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol.

Molecular Properties

Compound Name2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol
PubChem CID162654314
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name2-[(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](c1ccccc1O)CC2(C)F
InChIInChI=1S/C17H23FO2/c1-11-7-8-13-15(9-11)20-16(10-17(13,2)18)12-5-3-4-6-14(12)19/h3-6,11,13,15-16,19H,7-10H2,1-2H3/t11-,13-,15-,16-,17?/m1/s1
InChIKeyAPGXMXBADPRQDW-VBZMASGSSA-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 2-[(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 2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol (CID 162654314) is 2-[(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 2-[(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 2-[(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](c1ccccc1O)CC2(C)F.
What is the InChIKey of 2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol?
The InChIKey is APGXMXBADPRQDW-VBZMASGSSA-N. The full InChI is InChI=1S/C17H23FO2/c1-11-7-8-13-15(9-11)20-16(10-17(13,2)18)12-5-3-4-6-14(12)19/h3-6,11,13,15-16,19H,7-10H2,1-2H3/t11-,13-,15-,16-,17?/m1/s1.
What are the key properties of 2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol?
2-[(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 2-[(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 162654314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).