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

C14H27NO4Si — CID 11312670

IUPAC(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C14H27NO4Si/c1-14(2,3)20(4,5)19-12-7-13(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
InChIKeyWFMRQUAJQRABHD-WRWGMCAJSA-N
MW301.46 g/mol
LogP1.10
Rot. Bonds2

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

(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11312670) has the molecular formula C14H27NO4Si and a molecular weight of 301.46 g/mol. Its IUPAC name is (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-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]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11312670
Molecular FormulaC14H27NO4Si
Molecular Weight301.46 g/mol
Exact Mass301.17
IUPAC Name(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)N2C[C@@H](O)[C@@H](O)C[C@H]12
InChIInChI=1S/C14H27NO4Si/c1-14(2,3)20(4,5)19-12-7-13(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
InChIKeyWFMRQUAJQRABHD-WRWGMCAJSA-N
XLogP1.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-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
(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
(1R,2R,8S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8a-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10836456
(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
(1S,6R,7S,8R,8aS)-1,6,7-tris[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10951707
(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
(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
(1R,6R,7S,8aR)-1,6,7-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101087425

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-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]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11312670) is (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-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]oxy-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]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)O[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]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is WFMRQUAJQRABHD-WRWGMCAJSA-N. The full InChI is InChI=1S/C14H27NO4Si/c1-14(2,3)20(4,5)19-12-7-13(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]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 301.46 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11312670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).