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

C21H41NO3Si — CID 10883494

IUPAC(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCCC[C@@H](C)[C@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCN2C1=O
InChIInChI=1S/C21H41NO3Si/c1-8-9-11-15(2)19(23)16-14-18(25-26(6,7)21(3,4)5)17-12-10-13-22(17)20(16)24/h15-19,23H,8-14H2,1-7H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeyGECYRDUALBIOKP-SPOLIRPYSA-N
MW383.65 g/mol
LogP4.57
Rot. Bonds7

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

(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10883494) has the molecular formula C21H41NO3Si and a molecular weight of 383.65 g/mol. Its IUPAC name is (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10883494
Molecular FormulaC21H41NO3Si
Molecular Weight383.65 g/mol
Exact Mass383.29
IUPAC Name(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCCC[C@@H](C)[C@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCN2C1=O
InChIInChI=1S/C21H41NO3Si/c1-8-9-11-15(2)19(23)16-14-18(25-26(6,7)21(3,4)5)17-12-10-13-22(17)20(16)24/h15-19,23H,8-14H2,1-7H3/t15-,16+,17+,18-,19+/m1/s1
InChIKeyGECYRDUALBIOKP-SPOLIRPYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,8S,8aS)-(+)-1-(t-Butyldimethylsilyloxy)-8-hydroxy-5-indolizidinone
CID 101688545
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961744
(1R,2S)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961753
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10711195
(6R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10971021
(6R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1R)-1-hydroxy-2-methylpropyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10980776
(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11044271
(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxy-2-methylpropyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11824048
(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

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10883494) is (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CCCC[C@@H](C)[C@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCN2C1=O.
What is the InChIKey of (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is GECYRDUALBIOKP-SPOLIRPYSA-N. The full InChI is InChI=1S/C21H41NO3Si/c1-8-9-11-15(2)19(23)16-14-18(25-26(6,7)21(3,4)5)17-12-10-13-22(17)20(16)24/h15-19,23H,8-14H2,1-7H3/t15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 383.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10883494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).