(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C22H35NO3Si — CID 11014618

IUPAC(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@]12CCCC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c1ccccc1)O2
InChIInChI=1S/C22H35NO3Si/c1-7-22-15-11-14-19(24)23(22)18(16-25-27(5,6)21(2,3)4)20(26-22)17-12-9-8-10-13-17/h8-10,12-13,18,20H,7,11,14-16H2,1-6H3/t18-,20-,22+/m0/s1
InChIKeyUEVFLJHHWPMICJ-RCZSKKKRSA-N
MW389.61 g/mol
LogP5.27
Rot. Bonds5

About (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11014618) has the molecular formula C22H35NO3Si and a molecular weight of 389.61 g/mol. Its IUPAC name is (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11014618
Molecular FormulaC22H35NO3Si
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@]12CCCC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c1ccccc1)O2
InChIInChI=1S/C22H35NO3Si/c1-7-22-15-11-14-19(24)23(22)18(16-25-27(5,6)21(2,3)4)20(26-22)17-12-9-8-10-13-17/h8-10,12-13,18,20H,7,11,14-16H2,1-6H3/t18-,20-,22+/m0/s1
InChIKeyUEVFLJHHWPMICJ-RCZSKKKRSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10706423
(2R,3S,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 928750
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425
trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10777688
tert-butyl-[[(4S,5S)-2,2-dioxo-5-phenyl-1,3,2-dioxathiolan-4-yl]methoxy]-dimethylsilane
CID 102524605
(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylazetidin-2-one
CID 135070018
(6R)-1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-methylpiperidin-2-one
CID 15923317
(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 12038844
(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 76787690

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11014618) is (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@@]12CCCC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](c1ccccc1)O2.
What is the InChIKey of (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is UEVFLJHHWPMICJ-RCZSKKKRSA-N. The full InChI is InChI=1S/C22H35NO3Si/c1-7-22-15-11-14-19(24)23(22)18(16-25-27(5,6)21(2,3)4)20(26-22)17-12-9-8-10-13-17/h8-10,12-13,18,20H,7,11,14-16H2,1-6H3/t18-,20-,22+/m0/s1.
What are the key properties of (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 389.61 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11014618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).