(2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium

C28H58NO2Y- — CID 162040884

IUPAC(2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium
SMILESCC1[C@@H](C)[C@H](C)C(CC(C)(C)C)O[C@@H]1O.[CH2-]C(CC(C)(C)C)[C@@H](C)[C@H](C)C(C)CNC.[Y]
InChIInChI=1S/C15H32N.C13H26O2.Y/c1-11(9-15(5,6)7)13(3)14(4)12(2)10-16-8;1-8-9(2)11(7-13(4,5)6)15-12(14)10(8)3;/h11-14,16H,1,9-10H2,2-8H3;8-12,14H,7H2,1-6H3;/q-1;;/t11?,12?,13-,14-;8-,9-,10?,11?,12-;/m10./s1
InChIKeyRPTZEJVBDOSVMM-ZOAHLPTMSA-N
MW529.68 g/mol
LogP7.05
Rot. Bonds7

About (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium

(2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium (PubChem CID 162040884) has the molecular formula C28H58NO2Y- and a molecular weight of 529.68 g/mol. Its IUPAC name is (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium.

Molecular Properties

Compound Name(2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium
PubChem CID162040884
Molecular FormulaC28H58NO2Y-
Molecular Weight529.68 g/mol
Exact Mass529.35
IUPAC Name(2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium
SMILESCC1[C@@H](C)[C@H](C)C(CC(C)(C)C)O[C@@H]1O.[CH2-]C(CC(C)(C)C)[C@@H](C)[C@H](C)C(C)CNC.[Y]
InChIInChI=1S/C15H32N.C13H26O2.Y/c1-11(9-15(5,6)7)13(3)14(4)12(2)10-16-8;1-8-9(2)11(7-13(4,5)6)15-12(14)10(8)3;/h11-14,16H,1,9-10H2,2-8H3;8-12,14H,7H2,1-6H3;/q-1;;/t11?,12?,13-,14-;8-,9-,10?,11?,12-;/m10./s1
InChIKeyRPTZEJVBDOSVMM-ZOAHLPTMSA-N
XLogP7.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium with MolForge

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Related Compounds

(3S,4R)-N,2,3,4,5,7,7-heptamethyloctan-1-amine
CID 162040885
6-(2,2-dimethylpropyl)-3-methyloxane-2,4,5-triol
CID 59848567
(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063589
actinium;(2S,3R,5S)-5-ethyl-3,4-dimethyloxolan-2-ol
CID 59063588
2-(2,2-dimethylpropyl)-3,4,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]oxane
CID 121263512
(2S,3S,5R)-2-(2,2-dimethylpropyl)-5-methyloxolane-3,4-diol
CID 160706995
6-butan-2-yl-3,4,5-trimethyloxan-2-ol
CID 159707084
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4-dimethyloxane-2,5-diol
CID 90247742
4,4-dimethyl-2-(methylaminomethyl)pentan-1-ol
CID 117241786
3-(2,2-dimethylpropyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,4-dioxane-2,6-diol;ethane
CID 158324096
(5S)-3,4,5,6-tetramethyloxan-2-ol
CID 142821764
2-chloro-N,4,4-trimethylpentan-1-amine
CID 107155762

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium?
The IUPAC name of (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium (CID 162040884) is (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium.
What is the SMILES notation for (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium?
The canonical SMILES for (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium is CC1[C@@H](C)[C@H](C)C(CC(C)(C)C)O[C@@H]1O.[CH2-]C(CC(C)(C)C)[C@@H](C)[C@H](C)C(C)CNC.[Y].
What is the InChIKey of (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium?
The InChIKey is RPTZEJVBDOSVMM-ZOAHLPTMSA-N. The full InChI is InChI=1S/C15H32N.C13H26O2.Y/c1-11(9-15(5,6)7)13(3)14(4)12(2)10-16-8;1-8-9(2)11(7-13(4,5)6)15-12(14)10(8)3;/h11-14,16H,1,9-10H2,2-8H3;8-12,14H,7H2,1-6H3;/q-1;;/t11?,12?,13-,14-;8-,9-,10?,11?,12-;/m10./s1.
What are the key properties of (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium?
(2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium has a molecular weight of 529.68 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-(2,2-dimethylpropyl)-3,4,5-trimethyloxan-2-ol;(3S,4R)-5-methanidyl-N,2,3,4,7,7-hexamethyloctan-1-amine;yttrium is sourced from PubChem (CID 162040884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).