1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone

C32H44F3NO3Si — CID 11169131

IUPAC1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@H](CCO)N2C(=O)C(F)(F)F
InChIInChI=1S/C32H44F3NO3Si/c1-24(23-39-40(30(2,3)4,26-14-7-5-8-15-26)27-16-9-6-10-17-27)28-18-12-21-31(28)20-11-13-25(19-22-37)36(31)29(38)32(33,34)35/h5-10,14-17,24-25,28,37H,11-13,18-23H2,1-4H3/t24-,25+,28+,31+/m0/s1
InChIKeyWCBKJKVFVFDXEI-SFQRKCPESA-N
MW575.79 g/mol
LogP6.06
Rot. Bonds8

About 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone

1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone (PubChem CID 11169131) has the molecular formula C32H44F3NO3Si and a molecular weight of 575.79 g/mol. Its IUPAC name is 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone
PubChem CID11169131
Molecular FormulaC32H44F3NO3Si
Molecular Weight575.79 g/mol
Exact Mass575.30
IUPAC Name1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@H](CCO)N2C(=O)C(F)(F)F
InChIInChI=1S/C32H44F3NO3Si/c1-24(23-39-40(30(2,3)4,26-14-7-5-8-15-26)27-16-9-6-10-17-27)28-18-12-21-31(28)20-11-13-25(19-22-37)36(31)29(38)32(33,34)35/h5-10,14-17,24-25,28,37H,11-13,18-23H2,1-4H3/t24-,25+,28+,31+/m0/s1
InChIKeyWCBKJKVFVFDXEI-SFQRKCPESA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone (CID 11169131) is 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@H](CCO)N2C(=O)C(F)(F)F.
What is the InChIKey of 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone?
The InChIKey is WCBKJKVFVFDXEI-SFQRKCPESA-N. The full InChI is InChI=1S/C32H44F3NO3Si/c1-24(23-39-40(30(2,3)4,26-14-7-5-8-15-26)27-16-9-6-10-17-27)28-18-12-21-31(28)20-11-13-25(19-22-37)36(31)29(38)32(33,34)35/h5-10,14-17,24-25,28,37H,11-13,18-23H2,1-4H3/t24-,25+,28+,31+/m0/s1.
What are the key properties of 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone?
1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone has a molecular weight of 575.79 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11169131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).