[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane

C37H65NO4Si — CID 101419344

IUPAC[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)c1cc(C(C)C)c(C(C)O[C@H]2CCN3C[C@H]4OC(C)(C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1
InChIInChI=1S/C37H65NO4Si/c1-21(2)28-18-29(22(3)4)33(30(19-28)23(5)6)27(13)39-31-16-17-38-20-32-35(41-37(14,15)40-32)36(34(31)38)42-43(24(7)8,25(9)10)26(11)12/h18-19,21-27,31-32,34-36H,16-17,20H2,1-15H3/t27?,31-,32+,34+,35+,36+/m0/s1
InChIKeySKPUQSAWTZSMHE-JWORITEASA-N
MW616.02 g/mol
LogP9.67
Rot. Bonds11

About [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane

[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101419344) has the molecular formula C37H65NO4Si and a molecular weight of 616.02 g/mol. Its IUPAC name is [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane
PubChem CID101419344
Molecular FormulaC37H65NO4Si
Molecular Weight616.02 g/mol
Exact Mass615.47
IUPAC Name[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)c1cc(C(C)C)c(C(C)O[C@H]2CCN3C[C@H]4OC(C)(C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1
InChIInChI=1S/C37H65NO4Si/c1-21(2)28-18-29(22(3)4)33(30(19-28)23(5)6)27(13)39-31-16-17-38-20-32-35(41-37(14,15)40-32)36(34(31)38)42-43(24(7)8,25(9)10)26(11)12/h18-19,21-27,31-32,34-36H,16-17,20H2,1-15H3/t27?,31-,32+,34+,35+,36+/m0/s1
InChIKeySKPUQSAWTZSMHE-JWORITEASA-N
XLogP9.67
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.02
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

tert-butyl-[[(4S,6S)-6-[(2R,4R)-4-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]pentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 135012008
(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
CID 101419347
[(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-yl]oxy-triethylsilane
CID 11180771
benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate
CID 11454293
(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
CID 11984425
[(1S,2R,6R,7S,8aS)-7-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl acetate
CID 23247567
(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol
CID 42636503
benzyl (1S,2R,5S,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate
CID 101133629

Frequently Asked Questions

What is the IUPAC name of [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane (CID 101419344) is [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane is CC(C)c1cc(C(C)C)c(C(C)O[C@H]2CCN3C[C@H]4OC(C)(C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1.
What is the InChIKey of [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is SKPUQSAWTZSMHE-JWORITEASA-N. The full InChI is InChI=1S/C37H65NO4Si/c1-21(2)28-18-29(22(3)4)33(30(19-28)23(5)6)27(13)39-31-16-17-38-20-32-35(41-37(14,15)40-32)36(34(31)38)42-43(24(7)8,25(9)10)26(11)12/h18-19,21-27,31-32,34-36H,16-17,20H2,1-15H3/t27?,31-,32+,34+,35+,36+/m0/s1.
What are the key properties of [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane?
[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 616.02 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101419344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).