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

C18H36NO5+ — CID 140646086

IUPAC[(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium
SMILESCOC(C)CCO[C@H]1[C@H](C)OC(=O)[C@@H]([NH3+])CCC[C@@H]1OCC(C)C
InChIInChI=1S/C18H35NO5/c1-12(2)11-23-16-8-6-7-15(19)18(20)24-14(4)17(16)22-10-9-13(3)21-5/h12-17H,6-11,19H2,1-5H3/p+1/t13?,14-,15-,16-,17-/m0/s1
InChIKeyYAUHOLJYXKFOJE-QKSACFKYSA-O
MW346.49 g/mol
LogP1.56
Rot. Bonds8

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

[(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium (PubChem CID 140646086) has the molecular formula C18H36NO5+ and a molecular weight of 346.49 g/mol. Its IUPAC name is [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium
PubChem CID140646086
Molecular FormulaC18H36NO5+
Molecular Weight346.49 g/mol
Exact Mass346.26
IUPAC Name[(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium
SMILESCOC(C)CCO[C@H]1[C@H](C)OC(=O)[C@@H]([NH3+])CCC[C@@H]1OCC(C)C
InChIInChI=1S/C18H35NO5/c1-12(2)11-23-16-8-6-7-15(19)18(20)24-14(4)17(16)22-10-9-13(3)21-5/h12-17H,6-11,19H2,1-5H3/p+1/t13?,14-,15-,16-,17-/m0/s1
InChIKeyYAUHOLJYXKFOJE-QKSACFKYSA-O
XLogP1.56
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium 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)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
CID 162265349
(3S,7S,8S,9S)-3-(chloroamino)-8-methoxy-9-methyl-7-(2-methylpropoxy)oxonan-2-one
CID 90270536
(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)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride
CID 159081613
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
[(3S,7S,8S,9S)-8-(cyclopentanecarbonyloxy)-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]azanium
CID 140646068
[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123534770
(3S,7S,8S,9S)-3,9-dimethyl-8-(3-methylbutyl)-7-propoxyoxonan-2-one
CID 118199330
3-hydroxy-4-methoxy-N-[9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123654158

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium?
The IUPAC name of [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium (CID 140646086) is [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium.
What is the SMILES notation for [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium?
The canonical SMILES for [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium is COC(C)CCO[C@H]1[C@H](C)OC(=O)[C@@H]([NH3+])CCC[C@@H]1OCC(C)C.
What is the InChIKey of [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium?
The InChIKey is YAUHOLJYXKFOJE-QKSACFKYSA-O. The full InChI is InChI=1S/C18H35NO5/c1-12(2)11-23-16-8-6-7-15(19)18(20)24-14(4)17(16)22-10-9-13(3)21-5/h12-17H,6-11,19H2,1-5H3/p+1/t13?,14-,15-,16-,17-/m0/s1.
What are the key properties of [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium?
[(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium has a molecular weight of 346.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9S)-8-(3-methoxybutoxy)-9-methyl-7-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium is sourced from PubChem (CID 140646086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).