(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

C22H33NO4Si — CID 135026656

IUPAC(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESC=C[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C22H33NO4Si/c1-7-18-17-14-25-23(13-16-11-9-8-10-12-16)20(21(17)24)19(27-18)15-26-28(5,6)22(2,3)4/h7-12,17-20H,1,13-15H2,2-6H3/t17-,18+,19-,20+/m1/s1
InChIKeyNGEFQUXYCAZSLF-WCIQWLHISA-N
MW403.60 g/mol
LogP3.96
Rot. Bonds6

About (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 135026656) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID135026656
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Name(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESC=C[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C22H33NO4Si/c1-7-18-17-14-25-23(13-16-11-9-8-10-12-16)20(21(17)24)19(27-18)15-26-28(5,6)22(2,3)4/h7-12,17-20H,1,13-15H2,2-6H3/t17-,18+,19-,20+/m1/s1
InChIKeyNGEFQUXYCAZSLF-WCIQWLHISA-N
XLogP3.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134835854
(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 11220022
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(1R,4S,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
CID 101374557
(1S,5S,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102423718
(1R,5S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134833999
(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
CID 134836248
(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134866633
(5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one
CID 134939061
(8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134939062
(1R,5S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135010078
(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135010079

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 135026656) is (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is C=C[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is NGEFQUXYCAZSLF-WCIQWLHISA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-7-18-17-14-25-23(13-16-11-9-8-10-12-16)20(21(17)24)19(27-18)15-26-28(5,6)22(2,3)4/h7-12,17-20H,1,13-15H2,2-6H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 403.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 135026656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).