[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane

C29H49NO2Si — CID 11027109

IUPAC[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane
SMILESCCCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C29H49NO2Si/c1-7-11-16-24(5)21-26-22-30-20-15-19-27(30)29(6,31-23-25-17-13-12-14-18-25)28(26)32-33(8-2,9-3)10-4/h12-14,17-18,21,24,27-28H,7-11,15-16,19-20,22-23H2,1-6H3/b26-21+/t24-,27+,28-,29-/m1/s1
InChIKeyLMVSFDRHDKAGBS-SZBRTXJJSA-N
MW471.80 g/mol
LogP7.58
Rot. Bonds12

About [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane

[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane (PubChem CID 11027109) has the molecular formula C29H49NO2Si and a molecular weight of 471.80 g/mol. Its IUPAC name is [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane
PubChem CID11027109
Molecular FormulaC29H49NO2Si
Molecular Weight471.80 g/mol
Exact Mass471.35
IUPAC Name[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane
SMILESCCCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C29H49NO2Si/c1-7-11-16-24(5)21-26-22-30-20-15-19-27(30)29(6,31-23-25-17-13-12-14-18-25)28(26)32-33(8-2,9-3)10-4/h12-14,17-18,21,24,27-28H,7-11,15-16,19-20,22-23H2,1-6H3/b26-21+/t24-,27+,28-,29-/m1/s1
InChIKeyLMVSFDRHDKAGBS-SZBRTXJJSA-N
XLogP7.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 5470307
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyl-4-phenylmethoxybutylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13921282
(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365243
(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365752
(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365803
(4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97950223
[(6Z,8S,8aS)-6-[(E,2R,6S)-2,5-dimethyl-6-phenylmethoxyoct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-yl]oxy-tert-butyl-dimethylsilane
CID 11113957
(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 11812703
(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol
CID 15119749
(1s,8r,8Ar)-8-benzyloxy-1-(t-butyldimethylsilyloxy)-5-indolizidinone
CID 129822869
(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 134881812
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928

Frequently Asked Questions

What is the IUPAC name of [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane?
The IUPAC name of [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane (CID 11027109) is [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane.
What is the SMILES notation for [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane?
The canonical SMILES for [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane is CCCC[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane?
The InChIKey is LMVSFDRHDKAGBS-SZBRTXJJSA-N. The full InChI is InChI=1S/C29H49NO2Si/c1-7-11-16-24(5)21-26-22-30-20-15-19-27(30)29(6,31-23-25-17-13-12-14-18-25)28(26)32-33(8-2,9-3)10-4/h12-14,17-18,21,24,27-28H,7-11,15-16,19-20,22-23H2,1-6H3/b26-21+/t24-,27+,28-,29-/m1/s1.
What are the key properties of [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane?
[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane has a molecular weight of 471.80 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane is sourced from PubChem (CID 11027109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).