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

C26H35NO3Si — CID 11037515

IUPAC(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCO[C@H]1CCC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H35NO3Si/c1-26(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-19-20-15-16-23-24(29-4)17-18-25(28)27(20)23/h5-14,20,23-24H,15-19H2,1-4H3/t20-,23-,24-/m0/s1
InChIKeyOOMNXLPZMWOYQR-OYDLWJJNSA-N
MW437.66 g/mol
LogP3.73
Rot. Bonds6

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

(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11037515) has the molecular formula C26H35NO3Si and a molecular weight of 437.66 g/mol. Its IUPAC name is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-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-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID11037515
Molecular FormulaC26H35NO3Si
Molecular Weight437.66 g/mol
Exact Mass437.24
IUPAC Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCO[C@H]1CCC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H35NO3Si/c1-26(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-19-20-15-16-23-24(29-4)17-18-25(28)27(20)23/h5-14,20,23-24H,15-19H2,1-4H3/t20-,23-,24-/m0/s1
InChIKeyOOMNXLPZMWOYQR-OYDLWJJNSA-N
XLogP3.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.66
LogP ≤ 53.73
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-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
(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
1-O-tert-butyl 2-O-methyl (5S)-5-[1-[tert-butyl(diphenyl)silyl]oxyethyl]pyrrolidine-1,2-dicarboxylate
CID 176055596
(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
tert-butyl (2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 10839786
(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
(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 11059672
(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
(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-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-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 11037515) is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-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-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-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CO[C@H]1CCC(=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-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is OOMNXLPZMWOYQR-OYDLWJJNSA-N. The full InChI is InChI=1S/C26H35NO3Si/c1-26(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-19-20-15-16-23-24(29-4)17-18-25(28)27(20)23/h5-14,20,23-24H,15-19H2,1-4H3/t20-,23-,24-/m0/s1.
What are the key properties of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 437.66 g/mol, XLogP of 3.73, 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-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11037515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).