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

C21H33NO3Si — CID 11440271

IUPAC(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CN2CCC(=O)C[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H33NO3Si/c1-21(2,3)26(4,5)25-19-14-22-12-11-17(23)13-18(22)20(19)24-15-16-9-7-6-8-10-16/h6-10,18-20H,11-15H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyOOCZTLNFLGMTKO-ZCNNSNEGSA-N
MW375.59 g/mol
LogP4.01
Rot. Bonds5

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

(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (PubChem CID 11440271) has the molecular formula C21H33NO3Si and a molecular weight of 375.59 g/mol. Its IUPAC name is (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.

Molecular Properties

Compound Name(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
PubChem CID11440271
Molecular FormulaC21H33NO3Si
Molecular Weight375.59 g/mol
Exact Mass375.22
IUPAC Name(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CN2CCC(=O)C[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H33NO3Si/c1-21(2,3)26(4,5)25-19-14-22-12-11-17(23)13-18(22)20(19)24-15-16-9-7-6-8-10-16/h6-10,18-20H,11-15H2,1-5H3/t18-,19+,20-/m0/s1
InChIKeyOOCZTLNFLGMTKO-ZCNNSNEGSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane
CID 11027109
(5R,8aS)-2-methylidene-5-(phenylmethoxymethyl)-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11161579
(5R,8aR)-1-ethenylidene-5-(phenylmethoxymethyl)-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 12191944
(1s,8r,8Ar)-8-benzyloxy-1-(t-butyldimethylsilyloxy)-5-indolizidinone
CID 129822869
1-Bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 132918948
1-Butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 162415172
(3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(2-oxopropyl)-3-phenylmethoxypyrrolidin-2-one
CID 162415175
(6R,8aS)-6-phenylmethoxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-one
CID 10421983
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10601498
(5R,6R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-6-phenyl-5-(2-trimethylsilylethoxy)oxan-2-one
CID 10695330
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-8-iodo-6-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10791542
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The IUPAC name of (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (CID 11440271) is (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.
What is the SMILES notation for (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The canonical SMILES for (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is CC(C)(C)[Si](C)(C)O[C@@H]1CN2CCC(=O)C[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The InChIKey is OOCZTLNFLGMTKO-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H33NO3Si/c1-21(2,3)26(4,5)25-19-14-22-12-11-17(23)13-18(22)20(19)24-15-16-9-7-6-8-10-16/h6-10,18-20H,11-15H2,1-5H3/t18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one has a molecular weight of 375.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is sourced from PubChem (CID 11440271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).