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

C27H35NOSi — CID 101356416

IUPAC(9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C=C3CN4CCCC[C@@H]4[C@@H]3O2)c(C)c1
InChIInChI=1S/C27H35NOSi/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/h11-14,16,24-25H,7-10,15H2,1-6H3/t24-,25-/m1/s1
InChIKeyYXPBHGPWMIKFOW-JWQCQUIFSA-N
MW417.67 g/mol
LogP4.33
Rot. Bonds2

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

(9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine (PubChem CID 101356416) has the molecular formula C27H35NOSi and a molecular weight of 417.67 g/mol. Its IUPAC name is (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine.

Molecular Properties

Compound Name(9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine
PubChem CID101356416
Molecular FormulaC27H35NOSi
Molecular Weight417.67 g/mol
Exact Mass417.25
IUPAC Name(9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine
SMILESCc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C=C3CN4CCCC[C@@H]4[C@@H]3O2)c(C)c1
InChIInChI=1S/C27H35NOSi/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/h11-14,16,24-25H,7-10,15H2,1-6H3/t24-,25-/m1/s1
InChIKeyYXPBHGPWMIKFOW-JWQCQUIFSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[(6E,7R,8aS)-6-benzylidene-2,3,5,7,8,8a-hexahydro-1H-indolizin-7-yl]oxy-triethylsilane
CID 134999458
[(6E,7S,8aS)-6-benzylidene-2,3,5,7,8,8a-hexahydro-1H-indolizin-7-yl]oxy-triethylsilane
CID 135000107
(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
(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
(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 (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine?
The IUPAC name of (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine (CID 101356416) is (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine.
What is the SMILES notation for (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine?
The canonical SMILES for (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine is Cc1cc(C)c([Si]2(c3c(C)cc(C)cc3C)C=C3CN4CCCC[C@@H]4[C@@H]3O2)c(C)c1.
What is the InChIKey of (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine?
The InChIKey is YXPBHGPWMIKFOW-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H35NOSi/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/h11-14,16,24-25H,7-10,15H2,1-6H3/t24-,25-/m1/s1.
What are the key properties of (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine?
(9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine has a molecular weight of 417.67 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,9bR)-2,2-bis(2,4,6-trimethylphenyl)-6,7,8,9,9a,9b-hexahydro-4H-oxasilolo[5,4-a]indolizine is sourced from PubChem (CID 101356416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).