[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride

C18H27ClFNO4 — CID 159081613

IUPAC[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride
SMILESCCCO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1Oc1cccc(F)c1.[Cl-]
InChIInChI=1S/C18H26FNO4.ClH/c1-3-10-22-16-9-5-8-15(20)18(21)23-12(2)17(16)24-14-7-4-6-13(19)11-14;/h4,6-7,11-12,15-17H,3,5,8-10,20H2,1-2H3;1H/t12-,15-,16-,17-;/m0./s1
InChIKeyMWJHUZBDSRSNPN-LOEARIPWSA-N
MW375.87 g/mol
LogP-0.90
Rot. Bonds5

About [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride

[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride (PubChem CID 159081613) has the molecular formula C18H27ClFNO4 and a molecular weight of 375.87 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride
PubChem CID159081613
Molecular FormulaC18H27ClFNO4
Molecular Weight375.87 g/mol
Exact Mass375.16
IUPAC Name[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride
SMILESCCCO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1Oc1cccc(F)c1.[Cl-]
InChIInChI=1S/C18H26FNO4.ClH/c1-3-10-22-16-9-5-8-15(20)18(21)23-12(2)17(16)24-14-7-4-6-13(19)11-14;/h4,6-7,11-12,15-17H,3,5,8-10,20H2,1-2H3;1H/t12-,15-,16-,17-;/m0./s1
InChIKeyMWJHUZBDSRSNPN-LOEARIPWSA-N
XLogP-0.90
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride?
The IUPAC name of [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride (CID 159081613) is [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride.
What is the SMILES notation for [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride?
The canonical SMILES for [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride is CCCO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1Oc1cccc(F)c1.[Cl-].
What is the InChIKey of [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride?
The InChIKey is MWJHUZBDSRSNPN-LOEARIPWSA-N. The full InChI is InChI=1S/C18H26FNO4.ClH/c1-3-10-22-16-9-5-8-15(20)18(21)23-12(2)17(16)24-14-7-4-6-13(19)11-14;/h4,6-7,11-12,15-17H,3,5,8-10,20H2,1-2H3;1H/t12-,15-,16-,17-;/m0./s1.
What are the key properties of [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride?
[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride has a molecular weight of 375.87 g/mol, XLogP of -0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride is sourced from PubChem (CID 159081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).