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

C25H33NO2Si — CID 12017926

IUPAC(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@H]2CCC(=O)N21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO2Si/c1-25(2,3)29(22-13-6-4-7-14-22,23-15-8-5-9-16-23)28-19-21-12-10-11-20-17-18-24(27)26(20)21/h4-9,13-16,20-21H,10-12,17-19H2,1-3H3/t20-,21-/m0/s1
InChIKeyKDKXYPUUNPIDIF-SFTDATJTSA-N
MW407.63 g/mol
LogP4.11
Rot. Bonds5

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

(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 12017926) has the molecular formula C25H33NO2Si and a molecular weight of 407.63 g/mol. Its IUPAC name is (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID12017926
Molecular FormulaC25H33NO2Si
Molecular Weight407.63 g/mol
Exact Mass407.23
IUPAC Name(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@H]2CCC(=O)N21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO2Si/c1-25(2,3)29(22-13-6-4-7-14-22,23-15-8-5-9-16-23)28-19-21-12-10-11-20-17-18-24(27)26(20)21/h4-9,13-16,20-21H,10-12,17-19H2,1-3H3/t20-,21-/m0/s1
InChIKeyKDKXYPUUNPIDIF-SFTDATJTSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11059395
N-[(Z)-12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-N-propan-2-ylheptanamide
CID 90098397
N-[12-[tert-butyl(diphenyl)silyl]oxydodec-5-enyl]-N-propan-2-ylheptanamide
CID 123488240
(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627290
(1S,8aS)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627291
6-[[Tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-one
CID 170594879
(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 10504184
(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 10647669
(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10650066
(1R,3R,5R,8S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-prop-2-enyl-6-azatricyclo[4.3.0.01,3]nonan-7-one
CID 10939215
(1R,3R,5R,8S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-propyl-6-azatricyclo[4.3.0.01,3]nonan-7-one
CID 10983185
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515

Frequently Asked Questions

What is the IUPAC name of (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 12017926) is (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](OC[C@@H]1CCC[C@H]2CCC(=O)N21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is KDKXYPUUNPIDIF-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33NO2Si/c1-25(2,3)29(22-13-6-4-7-14-22,23-15-8-5-9-16-23)28-19-21-12-10-11-20-17-18-24(27)26(20)21/h4-9,13-16,20-21H,10-12,17-19H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 407.63 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 12017926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).