[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride

C19H29ClFNO4 — CID 162265349

IUPAC[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
SMILESCC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H]([NH3+])CCC[C@@H]1Oc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C19H28FNO4.ClH/c1-12(2)11-23-18-13(3)24-19(22)16(21)5-4-6-17(18)25-15-9-7-14(20)8-10-15;/h7-10,12-13,16-18H,4-6,11,21H2,1-3H3;1H/t13-,16-,17-,18-;/m0./s1
InChIKeyCVIKCNFTUMVNDT-IMDKIMLSSA-N
MW389.90 g/mol
LogP-0.66
Rot. Bonds5

About [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride

[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride (PubChem CID 162265349) has the molecular formula C19H29ClFNO4 and a molecular weight of 389.90 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
PubChem CID162265349
Molecular FormulaC19H29ClFNO4
Molecular Weight389.90 g/mol
Exact Mass389.18
IUPAC Name[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
SMILESCC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H]([NH3+])CCC[C@@H]1Oc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C19H28FNO4.ClH/c1-12(2)11-23-18-13(3)24-19(22)16(21)5-4-6-17(18)25-15-9-7-14(20)8-10-15;/h7-10,12-13,16-18H,4-6,11,21H2,1-3H3;1H/t13-,16-,17-,18-;/m0./s1
InChIKeyCVIKCNFTUMVNDT-IMDKIMLSSA-N
XLogP-0.66
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride with MolForge

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Related Compounds

[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
CID 140646081
[(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium
CID 140646086
[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
CID 140646068
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one
CID 90270408
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
CID 118199400
1-fluoro-4-[(1R,2S)-2-propan-2-ylcyclohexyl]oxybenzene
CID 176856906
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
CID 90259253
[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620672
(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one
CID 90270536
7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one
CID 141386227

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride?
The IUPAC name of [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride (CID 162265349) is [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride.
What is the SMILES notation for [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride?
The canonical SMILES for [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride is CC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H]([NH3+])CCC[C@@H]1Oc1ccc(F)cc1.[Cl-].
What is the InChIKey of [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride?
The InChIKey is CVIKCNFTUMVNDT-IMDKIMLSSA-N. The full InChI is InChI=1S/C19H28FNO4.ClH/c1-12(2)11-23-18-13(3)24-19(22)16(21)5-4-6-17(18)25-15-9-7-14(20)8-10-15;/h7-10,12-13,16-18H,4-6,11,21H2,1-3H3;1H/t13-,16-,17-,18-;/m0./s1.
What are the key properties of [(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride?
[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride has a molecular weight of 389.90 g/mol, XLogP of -0.66, 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)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride is sourced from PubChem (CID 162265349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).