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

C14H27NO3Si — CID 101087424

IUPAC(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C14H27NO3Si/c1-14(2,3)19(4,5)12-7-13(18)15-8-11(17)10(16)6-9(12)15/h9-12,16-17H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1
InChIKeyUYDKESIFRZMQEC-WRWGMCAJSA-N
MW285.46 g/mol
LogP1.59
Rot. Bonds1

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

(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 101087424) has the molecular formula C14H27NO3Si and a molecular weight of 285.46 g/mol. Its IUPAC name is (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID101087424
Molecular FormulaC14H27NO3Si
Molecular Weight285.46 g/mol
Exact Mass285.18
IUPAC Name(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C14H27NO3Si/c1-14(2,3)19(4,5)12-7-13(18)15-8-11(17)10(16)6-9(12)15/h9-12,16-17H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1
InChIKeyUYDKESIFRZMQEC-WRWGMCAJSA-N
XLogP1.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101394080
(1S,8S,8aS)-(+)-1-(t-Butyldimethylsilyloxy)-8-hydroxy-5-indolizidinone
CID 101688545
(6S,7R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10924627
(1S,2S,8aS)-1,2-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11355741
6-hydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85643703
(7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 170938843
(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
(6S,7R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11077483
(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
(1R,2R,8aR)-1,2-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11651218

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (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) is (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)C[C@H]12.
What is the InChIKey of (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is UYDKESIFRZMQEC-WRWGMCAJSA-N. The full InChI is InChI=1S/C14H27NO3Si/c1-14(2,3)19(4,5)12-7-13(18)15-8-11(17)10(16)6-9(12)15/h9-12,16-17H,6-8H2,1-5H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 285.46 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 101087424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).