(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C21H39NO2Si — CID 15297493

IUPAC(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCC2CC(C3CCCCC3)CC(=O)N21
InChIInChI=1S/C21H39NO2Si/c1-21(2,3)25(4,5)24-15-19-12-11-18-13-17(14-20(23)22(18)19)16-9-7-6-8-10-16/h16-19H,6-15H2,1-5H3/t17?,18?,19-/m0/s1
InChIKeyODYBPXHTDSCKSH-ACBHZAAOSA-N
MW365.63 g/mol
LogP5.36
Rot. Bonds4

About (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 15297493) has the molecular formula C21H39NO2Si and a molecular weight of 365.63 g/mol. Its IUPAC name is (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID15297493
Molecular FormulaC21H39NO2Si
Molecular Weight365.63 g/mol
Exact Mass365.28
IUPAC Name(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCC2CC(C3CCCCC3)CC(=O)N21
InChIInChI=1S/C21H39NO2Si/c1-21(2,3)25(4,5)24-15-19-12-11-18-13-17(14-20(23)22(18)19)16-9-7-6-8-10-16/h16-19H,6-15H2,1-5H3/t17?,18?,19-/m0/s1
InChIKeyODYBPXHTDSCKSH-ACBHZAAOSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Related Compounds

(8R,8aS)-8-[tri(propan-2-yl)silyloxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15427514
(3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853688
(6R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 145113983
(6R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 145114026
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10711195
(8S,8aS)-8-[tri(propan-2-yl)silyloxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10806008

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 15297493) is (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)OC[C@@H]1CCC2CC(C3CCCCC3)CC(=O)N21.
What is the InChIKey of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is ODYBPXHTDSCKSH-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H39NO2Si/c1-21(2,3)25(4,5)24-15-19-12-11-18-13-17(14-20(23)22(18)19)16-9-7-6-8-10-16/h16-19H,6-15H2,1-5H3/t17?,18?,19-/m0/s1.
What are the key properties of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 365.63 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyclohexyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 15297493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).