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

C25H33NO2Si — CID 102491473

IUPAC(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C[C@@H]1CC[C@H]2C(O)CCC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO2Si/c1-25(2,3)29(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19-14-15-22-23(27)16-17-24(28)26(19)22/h4-13,19,22-23,27H,14-18H2,1-3H3/t19-,22-,23?/m0/s1
InChIKeyMHYOBMZWKNLEME-ZKZAAWJASA-N
MW407.63 g/mol
LogP3.56
Rot. Bonds4

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

(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 102491473) has the molecular formula C25H33NO2Si and a molecular weight of 407.63 g/mol. Its IUPAC name is (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID102491473
Molecular FormulaC25H33NO2Si
Molecular Weight407.63 g/mol
Exact Mass407.23
IUPAC Name(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C[C@@H]1CC[C@H]2C(O)CCC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO2Si/c1-25(2,3)29(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19-14-15-22-23(27)16-17-24(28)26(19)22/h4-13,19,22-23,27H,14-18H2,1-3H3/t19-,22-,23?/m0/s1
InChIKeyMHYOBMZWKNLEME-ZKZAAWJASA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
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
(3S,6R,7R,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10503962
(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
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515
(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one
CID 11048098
(1R,8aS)-1-[methyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11068140
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11293917
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11382873
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11452996
(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 12017926
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71546108
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 71546109

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 102491473) is (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C[C@@H]1CC[C@H]2C(O)CCC(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is MHYOBMZWKNLEME-ZKZAAWJASA-N. The full InChI is InChI=1S/C25H33NO2Si/c1-25(2,3)29(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19-14-15-22-23(27)16-17-24(28)26(19)22/h4-13,19,22-23,27H,14-18H2,1-3H3/t19-,22-,23?/m0/s1.
What are the key properties of (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 407.63 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[tert-butyl(diphenyl)silyl]methyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 102491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).