(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine

C27H37NOSi — CID 101356413

IUPAC(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C[C@@H]3CCN4CCC[C@H]4[C@@H]3O2)c(C)c1
InChIInChI=1S/C27H37NOSi/c1-17-12-19(3)26(20(4)13-17)30(27-21(5)14-18(2)15-22(27)6)16-23-9-11-28-10-7-8-24(28)25(23)29-30/h12-15,23-25H,7-11,16H2,1-6H3/t23-,24-,25+/m0/s1
InChIKeyFPXHDPPATYJTOX-CCDWMCETSA-N
MW419.69 g/mol
LogP4.48
Rot. Bonds2

About (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine

(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine (PubChem CID 101356413) has the molecular formula C27H37NOSi and a molecular weight of 419.69 g/mol. Its IUPAC name is (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine.

Molecular Properties

Compound Name(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine
PubChem CID101356413
Molecular FormulaC27H37NOSi
Molecular Weight419.69 g/mol
Exact Mass419.26
IUPAC Name(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C[C@@H]3CCN4CCC[C@H]4[C@@H]3O2)c(C)c1
InChIInChI=1S/C27H37NOSi/c1-17-12-19(3)26(20(4)13-17)30(27-21(5)14-18(2)15-22(27)6)16-23-9-11-28-10-7-8-24(28)25(23)29-30/h12-15,23-25H,7-11,16H2,1-6H3/t23-,24-,25+/m0/s1
InChIKeyFPXHDPPATYJTOX-CCDWMCETSA-N
XLogP4.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine with MolForge

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Related Compounds

(6Z,8S,8aS)-6-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10895879
[(2S,3Z)-3-[(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11767016
(3aR,9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,6,7,8,9,9a,9b-octahydro-3H-oxasilolo[5,4-a]indolizine
CID 101356407
(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,6,7,8,9,9a,9b-octahydro-3H-oxasilolo[5,4-a]indolizine
CID 101356408
(3aR,10aR,10bR)-2,2-bis(2,4,6-trimethylphenyl)-3,3a,4,5,7,8,9,10,10a,10b-decahydrooxasilolo[5,4-a]quinolizine
CID 101356409
(3aR,10aS,10bR)-2,2-bis(2,4,6-trimethylphenyl)-3,3a,4,5,7,8,9,10,10a,10b-decahydrooxasilolo[5,4-a]quinolizine
CID 101356410
(3aR,9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine
CID 101356411
(9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine
CID 101356412
(9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine
CID 101356416
(3aS,9aR,9bS)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,6,7,8,9,9a,9b-octahydro-3H-oxasilolo[5,4-a]indolizine
CID 101736819

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine?
The IUPAC name of (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine (CID 101356413) is (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine.
What is the SMILES notation for (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine?
The canonical SMILES for (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine is Cc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C[C@@H]3CCN4CCC[C@H]4[C@@H]3O2)c(C)c1.
What is the InChIKey of (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine?
The InChIKey is FPXHDPPATYJTOX-CCDWMCETSA-N. The full InChI is InChI=1S/C27H37NOSi/c1-17-12-19(3)26(20(4)13-17)30(27-21(5)14-18(2)15-22(27)6)16-23-9-11-28-10-7-8-24(28)25(23)29-30/h12-15,23-25H,7-11,16H2,1-6H3/t23-,24-,25+/m0/s1.
What are the key properties of (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine?
(3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine has a molecular weight of 419.69 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,9,9a,9b-octahydro-3H-oxasilolo[4,5-g]indolizine is sourced from PubChem (CID 101356413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).