(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one

C27H36N4O3Si — CID 11409274

IUPAC(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCO[C@H]1C[C@](C)(N=[N+]=[N-])C(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C27H36N4O3Si/c1-26(2,3)35(21-12-8-6-9-13-21,22-14-10-7-11-15-22)34-19-20-16-17-23-24(33-5)18-27(4,29-30-28)25(32)31(20)23/h6-15,20,23-24H,16-19H2,1-5H3/t20-,23-,24-,27-/m0/s1
InChIKeyRAIVSGRLWACEDL-GGHZGINBSA-N
MW492.70 g/mol
LogP4.41
Rot. Bonds7

About (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one

(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 11409274) has the molecular formula C27H36N4O3Si and a molecular weight of 492.70 g/mol. Its IUPAC name is (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one
PubChem CID11409274
Molecular FormulaC27H36N4O3Si
Molecular Weight492.70 g/mol
Exact Mass492.26
IUPAC Name(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCO[C@H]1C[C@](C)(N=[N+]=[N-])C(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C27H36N4O3Si/c1-26(2,3)35(21-12-8-6-9-13-21,22-14-10-7-11-15-22)34-19-20-16-17-23-24(33-5)18-27(4,29-30-28)25(32)31(20)23/h6-15,20,23-24H,16-19H2,1-5H3/t20-,23-,24-,27-/m0/s1
InChIKeyRAIVSGRLWACEDL-GGHZGINBSA-N
XLogP4.41
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one with MolForge

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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,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,6S,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 10875199
(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
(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
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11452996
(3S,6R,8aS)-6-azido-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 11734226
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71546108
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546110
(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546111
(3S,3'R,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546112

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 11409274) is (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one is CO[C@H]1C[C@](C)(N=[N+]=[N-])C(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is RAIVSGRLWACEDL-GGHZGINBSA-N. The full InChI is InChI=1S/C27H36N4O3Si/c1-26(2,3)35(21-12-8-6-9-13-21,22-14-10-7-11-15-22)34-19-20-16-17-23-24(33-5)18-27(4,29-30-28)25(32)31(20)23/h6-15,20,23-24H,16-19H2,1-5H3/t20-,23-,24-,27-/m0/s1.
What are the key properties of (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one?
(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 492.70 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 11409274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).