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

C17H23BrO2 — CID 162656856

IUPAC(2R,4aR,7R,8aR)-2-(4-bromophenyl)-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(Br)cc1)CC2(C)O
InChIInChI=1S/C17H23BrO2/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
InChIKeySBUVBVRUTZLYMV-QJRZYCHDSA-N
MW339.27 g/mol
LogP4.47
Rot. Bonds1

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

(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (PubChem CID 162656856) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
PubChem CID162656856
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name(2R,4aR,7R,8aR)-2-(4-bromophenyl)-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(Br)cc1)CC2(C)O
InChIInChI=1S/C17H23BrO2/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
InChIKeySBUVBVRUTZLYMV-QJRZYCHDSA-N
XLogP4.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2R,4aR,7R,8aR)-4,7-dimethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162653065
(2R,4aR,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162653704
(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
CID 162662994
trans-2-(4-Bromophenyl)-5-propyltetrahydro-2H-pyran
CID 16080144
1-(4-Bromo-2-fluorophenyl)-4-(2-phenylmethoxyethyl)cyclohexan-1-ol
CID 172353318
(2R,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene
CID 53382344
(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
CID 54753883
(2R,4R,4aR,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 101510781
2-(4-Bromophenyl)-4-(2-methylpropyl)oxane
CID 102424296
2-(4-Bromophenyl)-6,6-dimethyl-4-phenyl-2,3-dihydropyran
CID 102498604
(2r,3s,6s)-2-(4-Bromophenyl)-6-isopropyl-3-[(e)-4-phenylbut-2-en-2-yl]tetrahydropyran
CID 129757499
(2S,3R,6S)-2-(4-bromophenyl)-6-methyl-3-prop-1-en-2-yloxane
CID 134849323

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The IUPAC name of (2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (CID 162656856) is (2R,4aR,7R,8aR)-2-(4-bromophenyl)-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-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The canonical SMILES for (2R,4aR,7R,8aR)-2-(4-bromophenyl)-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(Br)cc1)CC2(C)O.
What is the InChIKey of (2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The InChIKey is SBUVBVRUTZLYMV-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H23BrO2/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-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
(2R,4aR,7R,8aR)-2-(4-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol has a molecular weight of 339.27 g/mol, XLogP of 4.47, 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-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is sourced from PubChem (CID 162656856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).