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

C17H22FNO3 — CID 162673939

IUPAC(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc([N+](=O)[O-])cc1)CC2(C)F
InChIInChI=1S/C17H22FNO3/c1-11-3-8-14-15(9-11)22-16(10-17(14,2)18)12-4-6-13(7-5-12)19(20)21/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeySBACBULXJYAKFK-QJRZYCHDSA-N
MW307.36 g/mol
LogP4.59
Rot. Bonds2

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

(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 162673939) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID162673939
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc([N+](=O)[O-])cc1)CC2(C)F
InChIInChI=1S/C17H22FNO3/c1-11-3-8-14-15(9-11)22-16(10-17(14,2)18)12-4-6-13(7-5-12)19(20)21/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeySBACBULXJYAKFK-QJRZYCHDSA-N
XLogP4.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 162673939) is (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc([N+](=O)[O-])cc1)CC2(C)F.
What is the InChIKey of (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is SBACBULXJYAKFK-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-3-8-14-15(9-11)22-16(10-17(14,2)18)12-4-6-13(7-5-12)19(20)21/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1.
What are the key properties of (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 307.36 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 162673939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).