(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

C22H35NO4Si — CID 135010079

IUPAC(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
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C22H35NO4Si/c1-21(2,3)28(6,7)26-15-18-19-20(24)17(22(4,5)27-18)14-25-23(19)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18+,19-/m0/s1
InChIKeyBSUVIHDMWJXZGN-OTWHNJEPSA-N
MW405.61 g/mol
LogP4.19
Rot. Bonds5

About (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

(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 (PubChem CID 135010079) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135010079
Molecular FormulaC22H35NO4Si
Molecular Weight405.61 g/mol
Exact Mass405.23
IUPAC Name(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
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C22H35NO4Si/c1-21(2,3)28(6,7)26-15-18-19-20(24)17(22(4,5)27-18)14-25-23(19)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18+,19-/m0/s1
InChIKeyBSUVIHDMWJXZGN-OTWHNJEPSA-N
XLogP4.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
CID 134833965
(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
CID 134833966
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BSUVIHDMWJXZGN-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-21(2,3)28(6,7)26-15-18-19-20(24)17(22(4,5)27-18)14-25-23(19)13-16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.61 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135010079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).