(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one

C21H41F2NO4Si2 — CID 71505796

IUPAC(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
SMILESC[C@@H]1CCN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)C1(F)F
InChIInChI=1S/C21H41F2NO4Si2/c1-14-12-13-24-17(25)15(27-29(8,9)18(2,3)4)16(21(24,26)20(14,22)23)28-30(10,11)19(5,6)7/h14-16,26H,12-13H2,1-11H3/t14-,15-,16-,21-/m1/s1
InChIKeyPKXRVPARARLKJM-WSOZGMELSA-N
MW465.73 g/mol
LogP4.97
Rot. Bonds4

About (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one

(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one (PubChem CID 71505796) has the molecular formula C21H41F2NO4Si2 and a molecular weight of 465.73 g/mol. Its IUPAC name is (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
PubChem CID71505796
Molecular FormulaC21H41F2NO4Si2
Molecular Weight465.73 g/mol
Exact Mass465.25
IUPAC Name(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
SMILESC[C@@H]1CCN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)C1(F)F
InChIInChI=1S/C21H41F2NO4Si2/c1-14-12-13-24-17(25)15(27-29(8,9)18(2,3)4)16(21(24,26)20(14,22)23)28-30(10,11)19(5,6)7/h14-16,26H,12-13H2,1-11H3/t14-,15-,16-,21-/m1/s1
InChIKeyPKXRVPARARLKJM-WSOZGMELSA-N
XLogP4.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.73
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(1R,2R,8S)-7-(benzenesulfinyl)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 102367798
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
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(1R,2S,8aS)-8a-butyl-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,5,8-tetrahydroindolizin-3-one
CID 11293962
3-[tert-butyl(dimethyl)silyl]oxy-1-propan-2-ylpyrrolidin-2-one
CID 171088967
tert-butyl-(1-hydroxypyrrolidin-3-yl)oxy-dimethylsilane
CID 85204387
(4S,6S,7S,8R,9R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,6-dimethyl-5-oxaspiro[3.5]nonan-2-one
CID 134866555
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
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(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
CID 102372590
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
3-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one (CID 71505796) is (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one is C[C@@H]1CCN2C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(O)C1(F)F.
What is the InChIKey of (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
The InChIKey is PKXRVPARARLKJM-WSOZGMELSA-N. The full InChI is InChI=1S/C21H41F2NO4Si2/c1-14-12-13-24-17(25)15(27-29(8,9)18(2,3)4)16(21(24,26)20(14,22)23)28-30(10,11)19(5,6)7/h14-16,26H,12-13H2,1-11H3/t14-,15-,16-,21-/m1/s1.
What are the key properties of (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one?
(1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one has a molecular weight of 465.73 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8aR)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 71505796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).