(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one

C15H29NO4Si — CID 101394080

IUPAC(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)N1C[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C15H29NO4Si/c1-14(2,3)21(4,5)20-10-15-7-6-13(19)16(15)9-12(18)11(17)8-15/h11-12,17-18H,6-10H2,1-5H3/t11-,12+,15+/m0/s1
InChIKeyZBWVSYOMMDNJLM-YWPYICTPSA-N
MW315.49 g/mol
LogP1.49
Rot. Bonds3

About (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one

(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one (PubChem CID 101394080) has the molecular formula C15H29NO4Si and a molecular weight of 315.49 g/mol. Its IUPAC name is (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
PubChem CID101394080
Molecular FormulaC15H29NO4Si
Molecular Weight315.49 g/mol
Exact Mass315.19
IUPAC Name(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)N1C[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C15H29NO4Si/c1-14(2,3)21(4,5)20-10-15-7-6-13(19)16(15)9-12(18)11(17)8-15/h11-12,17-18H,6-10H2,1-5H3/t11-,12+,15+/m0/s1
InChIKeyZBWVSYOMMDNJLM-YWPYICTPSA-N
XLogP1.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191254
(6S,7R,8R,8aS)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191256
(6S,7R,8R,8aR)-6,7,8-trihydroxy-8a-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191257
(1S,2S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10881163
(1R,2S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10935518
(6R,7S,8R,8aR)-6,7,8-trihydroxy-8a-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 11030858
(1S,2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11098656
(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11312670
(5R,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-2-methyl-8a-[3-tri(propan-2-yl)silyloxypropyl]-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 44472388
(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 46187120
(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101087424
(6S,7R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101394082

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
The IUPAC name of (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one (CID 101394080) is (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one.
What is the SMILES notation for (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
The canonical SMILES for (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one is CC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)N1C[C@@H](O)[C@@H](O)C2.
What is the InChIKey of (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
The InChIKey is ZBWVSYOMMDNJLM-YWPYICTPSA-N. The full InChI is InChI=1S/C15H29NO4Si/c1-14(2,3)21(4,5)20-10-15-7-6-13(19)16(15)9-12(18)11(17)8-15/h11-12,17-18H,6-10H2,1-5H3/t11-,12+,15+/m0/s1.
What are the key properties of (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one?
(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one has a molecular weight of 315.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one is sourced from PubChem (CID 101394080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).