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

C30H43NO3Si — CID 10239090

IUPAC1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone
SMILESCC(=O)N1[C@@H](CCO)CCC[C@]12CCC[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H43NO3Si/c1-24(33)31-26(19-22-32)14-12-21-30(31)20-11-13-25(30)23-34-35(29(2,3)4,27-15-7-5-8-16-27)28-17-9-6-10-18-28/h5-10,15-18,25-26,32H,11-14,19-23H2,1-4H3/t25-,26-,30+/m1/s1
InChIKeyHXNYLNKTNAOFRC-MQNCWCGJSA-N
MW493.76 g/mol
LogP4.89
Rot. Bonds7

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

1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone (PubChem CID 10239090) has the molecular formula C30H43NO3Si and a molecular weight of 493.76 g/mol. Its IUPAC name is 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone
PubChem CID10239090
Molecular FormulaC30H43NO3Si
Molecular Weight493.76 g/mol
Exact Mass493.30
IUPAC Name1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone
SMILESCC(=O)N1[C@@H](CCO)CCC[C@]12CCC[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H43NO3Si/c1-24(33)31-26(19-22-32)14-12-21-30(31)20-11-13-25(30)23-34-35(29(2,3)4,27-15-7-5-8-16-27)28-17-9-6-10-18-28/h5-10,15-18,25-26,32H,11-14,19-23H2,1-4H3/t25-,26-,30+/m1/s1
InChIKeyHXNYLNKTNAOFRC-MQNCWCGJSA-N
XLogP4.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.76
LogP ≤ 54.89
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-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone?
The IUPAC name of 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone (CID 10239090) is 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone?
The canonical SMILES for 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone is CC(=O)N1[C@@H](CCO)CCC[C@]12CCC[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone?
The InChIKey is HXNYLNKTNAOFRC-MQNCWCGJSA-N. The full InChI is InChI=1S/C30H43NO3Si/c1-24(33)31-26(19-22-32)14-12-21-30(31)20-11-13-25(30)23-34-35(29(2,3)4,27-15-7-5-8-16-27)28-17-9-6-10-18-28/h5-10,15-18,25-26,32H,11-14,19-23H2,1-4H3/t25-,26-,30+/m1/s1.
What are the key properties of 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone?
1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone has a molecular weight of 493.76 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-hydroxyethyl)-6-azaspiro[4.5]decan-6-yl]ethanone is sourced from PubChem (CID 10239090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).