(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione

C28H35NO4Si — CID 71546111

IUPAC(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@@H]2N1C(=O)CC[C@@]21CCC(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35NO4Si/c1-27(2,3)34(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-20-21-14-15-24-28(19-17-26(31)33-28)18-16-25(30)29(21)24/h4-13,21,24H,14-20H2,1-3H3/t21-,24-,28+/m0/s1
InChIKeyGZAWVQDHAXMJBW-YGZVCBRSSA-N
MW477.68 g/mol
LogP3.79
Rot. Bonds5

About (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione

(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione (PubChem CID 71546111) has the molecular formula C28H35NO4Si and a molecular weight of 477.68 g/mol. Its IUPAC name is (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
PubChem CID71546111
Molecular FormulaC28H35NO4Si
Molecular Weight477.68 g/mol
Exact Mass477.23
IUPAC Name(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@@H]2N1C(=O)CC[C@@]21CCC(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35NO4Si/c1-27(2,3)34(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-20-21-14-15-24-28(19-17-26(31)33-28)18-16-25(30)29(21)24/h4-13,21,24H,14-20H2,1-3H3/t21-,24-,28+/m0/s1
InChIKeyGZAWVQDHAXMJBW-YGZVCBRSSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione with MolForge

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Related Compounds

tert-butyl (2S)-2-[(2S,4Z)-4-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropylidene]-2-methyl-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 11813872
(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid
CID 67626350
3-[N-tert-butoxycarbonyl-4(S)-(4-tert-butyl-diphenylsilyloxy-2,2-dimethylbutyl)-2,2-dimethyl-1,3-oxazolidin-5(S)-yl]-2(R)-but-2-enyl-propionic acid (N-butyl)amide
CID 131720537
2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142545476
2-O-tert-butyl 3-O-ethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 153418847
[6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-11-(2-hexyldecanoyloxy)undecyl] (2S)-1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
CID 171487446
2-O-tert-butyl 3-O-methyl (1R,3R,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 172492051
2-O-tert-butyl 3-O-methyl (1R,3R,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 172492086
(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
tert-butyl (1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(3-methoxy-3-oxopropyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10886020
(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 (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
The IUPAC name of (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) is (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione.
What is the SMILES notation for (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
The canonical SMILES for (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione is CC(C)(C)[Si](OC[C@@H]1CC[C@@H]2N1C(=O)CC[C@@]21CCC(=O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
The InChIKey is GZAWVQDHAXMJBW-YGZVCBRSSA-N. The full InChI is InChI=1S/C28H35NO4Si/c1-27(2,3)34(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-20-21-14-15-24-28(19-17-26(31)33-28)18-16-25(30)29(21)24/h4-13,21,24H,14-20H2,1-3H3/t21-,24-,28+/m0/s1.
What are the key properties of (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione?
(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione has a molecular weight of 477.68 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione is sourced from PubChem (CID 71546111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).