(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

C27H37NOSi — CID 101356407

IUPAC(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
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C[C@@H]3CN4CCCC[C@@H]4[C@@H]3O2)c(C)c1
InChIInChI=1S/C27H37NOSi/c1-17-11-19(3)26(20(4)12-17)30(27-21(5)13-18(2)14-22(27)6)16-23-15-28-10-8-7-9-24(28)25(23)29-30/h11-14,23-25H,7-10,15-16H2,1-6H3/t23-,24+,25+/m0/s1
InChIKeySVCSMKDYKRNYOR-ISJGIBHGSA-N
MW419.69 g/mol
LogP4.48
Rot. Bonds2

About (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

(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 (PubChem CID 101356407) has the molecular formula C27H37NOSi and a molecular weight of 419.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101356407
Molecular FormulaC27H37NOSi
Molecular Weight419.69 g/mol
Exact Mass419.26
IUPAC Name(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
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C[C@@H]3CN4CCCC[C@@H]4[C@@H]3O2)c(C)c1
InChIInChI=1S/C27H37NOSi/c1-17-11-19(3)26(20(4)12-17)30(27-21(5)13-18(2)14-22(27)6)16-23-15-28-10-8-7-9-24(28)25(23)29-30/h11-14,23-25H,7-10,15-16H2,1-6H3/t23-,24+,25+/m0/s1
InChIKeySVCSMKDYKRNYOR-ISJGIBHGSA-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,9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,6,7,8,9,9a,9b-octahydro-3H-oxasilolo[5,4-a]indolizine with MolForge

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Related Compounds

(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
(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
(3aR,8aR,8bR)-2,2-bis(2,4,6-trimethylphenyl)-3,3a,4,6,7,8,8a,8b-octahydrooxasilolo[5,4-a]pyrrolizine
CID 101356414
(3aR,8aS,8bR)-2,2-bis(2,4,6-trimethylphenyl)-3,3a,4,6,7,8,8a,8b-octahydrooxasilolo[5,4-a]pyrrolizine
CID 101356415
(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
(3bS)-2,2-bis(2,4,6-trimethylphenyl)-3,3a,3b,4,5,6,8,8a-octahydrooxasilolo[4,5-a]pyrrolizine
CID 101867885

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C[C@@H]3CN4CCCC[C@@H]4[C@@H]3O2)c(C)c1.
What is the InChIKey of (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?
The InChIKey is SVCSMKDYKRNYOR-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H37NOSi/c1-17-11-19(3)26(20(4)12-17)30(27-21(5)13-18(2)14-22(27)6)16-23-15-28-10-8-7-9-24(28)25(23)29-30/h11-14,23-25H,7-10,15-16H2,1-6H3/t23-,24+,25+/m0/s1.
What are the key properties of (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?
(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 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,9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-3a,4,6,7,8,9,9a,9b-octahydro-3H-oxasilolo[5,4-a]indolizine is sourced from PubChem (CID 101356407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).