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

C20H31NO3Si — CID 102250873

IUPAC(2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2[C@@H](O)C[C@@H](c3ccccc3)C(=O)N2C1
InChIInChI=1S/C20H31NO3Si/c1-20(2,3)25(4,5)24-15-11-17-18(22)12-16(19(23)21(17)13-15)14-9-7-6-8-10-14/h6-10,15-18,22H,11-13H2,1-5H3/t15-,16+,17?,18+/m1/s1
InChIKeyAMNODLWXDPIHBK-BHGSFYIQSA-N
MW361.56 g/mol
LogP3.53
Rot. Bonds3

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

(2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 102250873) has the molecular formula C20H31NO3Si and a molecular weight of 361.56 g/mol. Its IUPAC name is (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID102250873
Molecular FormulaC20H31NO3Si
Molecular Weight361.56 g/mol
Exact Mass361.21
IUPAC Name(2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2[C@@H](O)C[C@@H](c3ccccc3)C(=O)N2C1
InChIInChI=1S/C20H31NO3Si/c1-20(2,3)25(4,5)24-15-11-17-18(22)12-16(19(23)21(17)13-15)14-9-7-6-8-10-14/h6-10,15-18,22H,11-13H2,1-5H3/t15-,16+,17?,18+/m1/s1
InChIKeyAMNODLWXDPIHBK-BHGSFYIQSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134980565
(6R,7S,8aR)-7-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 5323922
(6S,7R,8aS)-7-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 21626372
(2S,6R,8R,8aS)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10574338
(2R,6S,8R,8aS)-8-bromo-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10574339
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10577331
(2R,6S,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10601471
(2R,6S,8S,8aR)-8-bromo-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10645992
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10814261
(2S,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10838134
(2S,3R,8S,8aS)-8-hydroxy-3-phenyl-2-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10880284
(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10914053

Frequently Asked Questions

What is the IUPAC name of (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 102250873) is (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC2[C@@H](O)C[C@@H](c3ccccc3)C(=O)N2C1.
What is the InChIKey of (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is AMNODLWXDPIHBK-BHGSFYIQSA-N. The full InChI is InChI=1S/C20H31NO3Si/c1-20(2,3)25(4,5)24-15-11-17-18(22)12-16(19(23)21(17)13-15)14-9-7-6-8-10-14/h6-10,15-18,22H,11-13H2,1-5H3/t15-,16+,17?,18+/m1/s1.
What are the key properties of (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 361.56 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8S)-2-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 102250873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).