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

C27H37NO3Si — CID 11293917

IUPAC(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCO[C@H]1CC(C)C(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C27H37NO3Si/c1-20-18-25(30-5)24-17-16-21(28(24)26(20)29)19-31-32(27(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,20-21,24-25H,16-19H2,1-5H3/t20?,21-,24-,25-/m0/s1
InChIKeyURJYTQNMKUAZSX-CXLHKDEOSA-N
MW451.68 g/mol
LogP3.98
Rot. Bonds6

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

(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11293917) has the molecular formula C27H37NO3Si and a molecular weight of 451.68 g/mol. Its IUPAC name is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID11293917
Molecular FormulaC27H37NO3Si
Molecular Weight451.68 g/mol
Exact Mass451.25
IUPAC Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCO[C@H]1CC(C)C(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C27H37NO3Si/c1-20-18-25(30-5)24-17-16-21(28(24)26(20)29)19-31-32(27(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,20-21,24-25H,16-19H2,1-5H3/t20?,21-,24-,25-/m0/s1
InChIKeyURJYTQNMKUAZSX-CXLHKDEOSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-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
(6aS,10aR,10bR)-6a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,2,3,4,10a,10b-hexahydropyrido[1,2-b]isoindol-6-one;carbon monoxide;iron
CID 134982546
(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
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10577331
(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10601471
(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,6S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
CID 11103101
(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,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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (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) is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CO[C@H]1CC(C)C(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is URJYTQNMKUAZSX-CXLHKDEOSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-20-18-25(30-5)24-17-16-21(28(24)26(20)29)19-31-32(27(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,20-21,24-25H,16-19H2,1-5H3/t20?,21-,24-,25-/m0/s1.
What are the key properties of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 451.68 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11293917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).