(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

C17H23FO2 — CID 162653704

IUPAC(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)CC2(C)O
InChIInChI=1S/C17H23FO2/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)19)12-4-6-13(18)7-5-12/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyXIRUXKIONZUTGW-QJRZYCHDSA-N
MW278.37 g/mol
LogP3.84
Rot. Bonds1

About (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (PubChem CID 162653704) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
PubChem CID162653704
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)CC2(C)O
InChIInChI=1S/C17H23FO2/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)19)12-4-6-13(18)7-5-12/h4-7,11,14-16,19H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyXIRUXKIONZUTGW-QJRZYCHDSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol with MolForge

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Related Compounds

2-(4-Methylphenyl)oxan-4-ol
CID 15864654
2-Methyl-2-phenyloxan-4-ol
CID 22413814
(4aR,8R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol
CID 134139022
(4aR,8R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
CID 134139322
(4aR,8R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
CID 134153036
(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-phenyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol
CID 134153727
4-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol
CID 162647359
(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162647900
(2R,4aR,7R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162653065
2-[(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]phenol
CID 162654314
(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162656856
(2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162657335

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The IUPAC name of (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (CID 162653704) is (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.
What is the SMILES notation for (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The canonical SMILES for (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)CC2(C)O.
What is the InChIKey of (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The InChIKey is XIRUXKIONZUTGW-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H23FO2/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)19)12-4-6-13(18)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 (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol has a molecular weight of 278.37 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is sourced from PubChem (CID 162653704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).