(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one

C17H28F3NO4 — CID 90270523

IUPAC(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one
SMILESCC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1OC/C=C/C(F)(F)F
InChIInChI=1S/C17H28F3NO4/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/h5,8,11-15H,4,6-7,9-10,21H2,1-3H3/b8-5+/t12-,13-,14-,15-/m0/s1
InChIKeyREZPLVMEEKWLPA-APDTZAQBSA-N
MW367.41 g/mol
LogP2.97
Rot. Bonds6

About (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one

(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one (PubChem CID 90270523) has the molecular formula C17H28F3NO4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one
PubChem CID90270523
Molecular FormulaC17H28F3NO4
Molecular Weight367.41 g/mol
Exact Mass367.20
IUPAC Name(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one
SMILESCC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1OC/C=C/C(F)(F)F
InChIInChI=1S/C17H28F3NO4/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/h5,8,11-15H,4,6-7,9-10,21H2,1-3H3/b8-5+/t12-,13-,14-,15-/m0/s1
InChIKeyREZPLVMEEKWLPA-APDTZAQBSA-N
XLogP2.97
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one (CID 90270523) is (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one is CC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1OC/C=C/C(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one?
The InChIKey is REZPLVMEEKWLPA-APDTZAQBSA-N. The full InChI is InChI=1S/C17H28F3NO4/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/h5,8,11-15H,4,6-7,9-10,21H2,1-3H3/b8-5+/t12-,13-,14-,15-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one?
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one has a molecular weight of 367.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-[(E)-4,4,4-trifluorobut-2-enoxy]oxonan-2-one is sourced from PubChem (CID 90270523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).