(1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

C23H27NO4Si — CID 11338820

IUPAC(1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCC(=O)N1[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21
InChIInChI=1S/C23H27NO4Si/c1-16(25)24-20-19(28-22(26)21(20)24)15-27-29(23(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,15H2,1-4H3/t19-,20-,21-,24?/m1/s1
InChIKeyGKSLGEQTQSZENP-VRKKQRBZSA-N
MW409.56 g/mol
LogP2.09
Rot. Bonds5

About (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (PubChem CID 11338820) has the molecular formula C23H27NO4Si and a molecular weight of 409.56 g/mol. Its IUPAC name is (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
PubChem CID11338820
Molecular FormulaC23H27NO4Si
Molecular Weight409.56 g/mol
Exact Mass409.17
IUPAC Name(1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCC(=O)N1[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21
InChIInChI=1S/C23H27NO4Si/c1-16(25)24-20-19(28-22(26)21(20)24)15-27-29(23(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,15H2,1-4H3/t19-,20-,21-,24?/m1/s1
InChIKeyGKSLGEQTQSZENP-VRKKQRBZSA-N
XLogP2.09
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (CID 11338820) is (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is CC(=O)N1[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]21.
What is the InChIKey of (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is GKSLGEQTQSZENP-VRKKQRBZSA-N. The full InChI is InChI=1S/C23H27NO4Si/c1-16(25)24-20-19(28-22(26)21(20)24)15-27-29(23(2,3)4,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,15H2,1-4H3/t19-,20-,21-,24?/m1/s1.
What are the key properties of (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 409.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-6-acetyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11338820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).