[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium

C19H30NO4+ — CID 140646081

IUPAC[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
SMILESCC(C)CO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(2)12-22-17-11-7-10-16(20)19(21)23-14(3)18(17)24-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,20H2,1-3H3/p+1/t14-,16-,17-,18-/m0/s1
InChIKeyINNXYYSYSTXZOB-DKIMLUQUSA-O
MW336.45 g/mol
LogP2.20
Rot. Bonds5

About [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium

[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium (PubChem CID 140646081) has the molecular formula C19H30NO4+ and a molecular weight of 336.45 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
PubChem CID140646081
Molecular FormulaC19H30NO4+
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
SMILESCC(C)CO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(2)12-22-17-11-7-10-16(20)19(21)23-14(3)18(17)24-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,20H2,1-3H3/p+1/t14-,16-,17-,18-/m0/s1
InChIKeyINNXYYSYSTXZOB-DKIMLUQUSA-O
XLogP2.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.20
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)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium?
The IUPAC name of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium (CID 140646081) is [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium.
What is the SMILES notation for [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium?
The canonical SMILES for [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium is CC(C)CO[C@H]1CCC[C@H]([NH3+])C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1.
What is the InChIKey of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium?
The InChIKey is INNXYYSYSTXZOB-DKIMLUQUSA-O. The full InChI is InChI=1S/C19H29NO4/c1-13(2)12-22-17-11-7-10-16(20)19(21)23-14(3)18(17)24-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,20H2,1-3H3/p+1/t14-,16-,17-,18-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium?
[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium has a molecular weight of 336.45 g/mol, XLogP of 2.20, 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)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium is sourced from PubChem (CID 140646081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).