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

C25H41NO4Si — CID 101374555

IUPAC(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC2(CCCCC2)[C@H]2CON(Cc3ccccc3)[C@@H]1[C@H]2O
InChIInChI=1S/C25H41NO4Si/c1-24(2,3)31(4,5)29-18-21-22-23(27)20(25(30-21)14-10-7-11-15-25)17-28-26(22)16-19-12-8-6-9-13-19/h6,8-9,12-13,20-23,27H,7,10-11,14-18H2,1-5H3/t20-,21+,22-,23-/m0/s1
InChIKeyZNSUTXZPWHDXLI-BJESRGMDSA-N
MW447.69 g/mol
LogP4.90
Rot. Bonds5

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

(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol (PubChem CID 101374555) has the molecular formula C25H41NO4Si and a molecular weight of 447.69 g/mol. Its IUPAC name is (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol.

Molecular Properties

Compound Name(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol
PubChem CID101374555
Molecular FormulaC25H41NO4Si
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Name(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC2(CCCCC2)[C@H]2CON(Cc3ccccc3)[C@@H]1[C@H]2O
InChIInChI=1S/C25H41NO4Si/c1-24(2,3)31(4,5)29-18-21-22-23(27)20(25(30-21)14-10-7-11-15-25)17-28-26(22)16-19-12-8-6-9-13-19/h6,8-9,12-13,20-23,27H,7,10-11,14-18H2,1-5H3/t20-,21+,22-,23-/m0/s1
InChIKeyZNSUTXZPWHDXLI-BJESRGMDSA-N
XLogP4.90
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 54.90
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]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol 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
(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,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
(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
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 135026658
(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
(3R,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11317692

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol?
The IUPAC name of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol (CID 101374555) is (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol.
What is the SMILES notation for (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol?
The canonical SMILES for (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol is CC(C)(C)[Si](C)(C)OC[C@H]1OC2(CCCCC2)[C@H]2CON(Cc3ccccc3)[C@@H]1[C@H]2O.
What is the InChIKey of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol?
The InChIKey is ZNSUTXZPWHDXLI-BJESRGMDSA-N. The full InChI is InChI=1S/C25H41NO4Si/c1-24(2,3)31(4,5)29-18-21-22-23(27)20(25(30-21)14-10-7-11-15-25)17-28-26(22)16-19-12-8-6-9-13-19/h6,8-9,12-13,20-23,27H,7,10-11,14-18H2,1-5H3/t20-,21+,22-,23-/m0/s1.
What are the key properties of (1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol?
(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol has a molecular weight of 447.69 g/mol, XLogP of 4.90, 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]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-ol is sourced from PubChem (CID 101374555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).