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

C22H37NO4Si — CID 11154031

IUPAC(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C22H37NO4Si/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/h8-12,17-20,24H,13-15H2,1-7H3/t17-,18+,19-,20-/m0/s1
InChIKeyAAACKBBWLACGEE-YRPNKDGESA-N
MW407.63 g/mol
LogP3.98
Rot. Bonds5

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

(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 11154031) has the molecular formula C22H37NO4Si and a molecular weight of 407.63 g/mol. Its IUPAC name is (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID11154031
Molecular FormulaC22H37NO4Si
Molecular Weight407.63 g/mol
Exact Mass407.25
IUPAC Name(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C22H37NO4Si/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/h8-12,17-20,24H,13-15H2,1-7H3/t17-,18+,19-,20-/m0/s1
InChIKeyAAACKBBWLACGEE-YRPNKDGESA-N
XLogP3.98
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
(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
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(3R,4R,5S,6S)-5-(benzylamino)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)-2,2-dimethyloxan-4-ol
CID 101374560
(1R,5S,6S,8S,9R)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 101907352
(1R,5S,6S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134833599
(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
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
(1R,5S,8R,9S)-2-benzyl-8-ethynyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134866634
(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 (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 11154031) is (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is AAACKBBWLACGEE-YRPNKDGESA-N. The full InChI is InChI=1S/C22H37NO4Si/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/h8-12,17-20,24H,13-15H2,1-7H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 407.63 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 11154031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).