[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride

C17H31ClF3NO4 — CID 90259252

IUPAC[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride
SMILESCC(C)CO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1OCCCC(F)(F)F.[Cl-]
InChIInChI=1S/C17H30F3NO4.ClH/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20;/h11-15H,4-10,21H2,1-3H3;1H/t12-,13-,14-,15-;/m0./s1
InChIKeyAHXOSGORQYZOFS-WFGXUCIJSA-N
MW405.89 g/mol
LogP-0.51
Rot. Bonds7

About [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride

[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride (PubChem CID 90259252) has the molecular formula C17H31ClF3NO4 and a molecular weight of 405.89 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride
PubChem CID90259252
Molecular FormulaC17H31ClF3NO4
Molecular Weight405.89 g/mol
Exact Mass405.19
IUPAC Name[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride
SMILESCC(C)CO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1OCCCC(F)(F)F.[Cl-]
InChIInChI=1S/C17H30F3NO4.ClH/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20;/h11-15H,4-10,21H2,1-3H3;1H/t12-,13-,14-,15-;/m0./s1
InChIKeyAHXOSGORQYZOFS-WFGXUCIJSA-N
XLogP-0.51
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride?
The IUPAC name of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride (CID 90259252) is [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride.
What is the SMILES notation for [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride?
The canonical SMILES for [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride is CC(C)CO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1OCCCC(F)(F)F.[Cl-].
What is the InChIKey of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride?
The InChIKey is AHXOSGORQYZOFS-WFGXUCIJSA-N. The full InChI is InChI=1S/C17H30F3NO4.ClH/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20;/h11-15H,4-10,21H2,1-3H3;1H/t12-,13-,14-,15-;/m0./s1.
What are the key properties of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride?
[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride has a molecular weight of 405.89 g/mol, XLogP of -0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]azanium chloride is sourced from PubChem (CID 90259252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).