(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

C29H37NO4Si — CID 71546112

IUPAC(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
SMILESC[C@@H]1C[C@]2(CCC(=O)N3[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC[C@H]32)OC1=O
InChIInChI=1S/C29H37NO4Si/c1-21-19-29(34-27(21)32)18-17-26(31)30-22(15-16-25(29)30)20-33-35(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25H,15-20H2,1-4H3/t21-,22+,25+,29+/m1/s1
InChIKeyMLPWJNVNKBFJGB-WLFKAVNJSA-N
MW491.70 g/mol
LogP4.04
Rot. Bonds5

About (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

(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 (PubChem CID 71546112) has the molecular formula C29H37NO4Si and a molecular weight of 491.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71546112
Molecular FormulaC29H37NO4Si
Molecular Weight491.70 g/mol
Exact Mass491.25
IUPAC Name(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
SMILESC[C@@H]1C[C@]2(CCC(=O)N3[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC[C@H]32)OC1=O
InChIInChI=1S/C29H37NO4Si/c1-21-19-29(34-27(21)32)18-17-26(31)30-22(15-16-25(29)30)20-33-35(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25H,15-20H2,1-4H3/t21-,22+,25+,29+/m1/s1
InChIKeyMLPWJNVNKBFJGB-WLFKAVNJSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(3aR,7S,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 59100029
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 59100032
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@]2(CCC(=O)N3[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC[C@H]32)OC1=O.
What is the InChIKey of (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?
The InChIKey is MLPWJNVNKBFJGB-WLFKAVNJSA-N. The full InChI is InChI=1S/C29H37NO4Si/c1-21-19-29(34-27(21)32)18-17-26(31)30-22(15-16-25(29)30)20-33-35(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25H,15-20H2,1-4H3/t21-,22+,25+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.70 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71546112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).