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

C25H39NO4Si — CID 101374552

IUPAC(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC2(CCCCC2)[C@H]2CON(Cc3ccccc3)[C@@H]1C2=O
InChIInChI=1S/C25H39NO4Si/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/h6,8-9,12-13,20-22H,7,10-11,14-18H2,1-5H3/t20-,21+,22-/m0/s1
InChIKeyFNYOIGNVEDYCDX-BDTNDASRSA-N
MW445.68 g/mol
LogP5.11
Rot. Bonds5

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

(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one (PubChem CID 101374552) has the molecular formula C25H39NO4Si and a molecular weight of 445.68 g/mol. Its IUPAC name is (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one.

Molecular Properties

Compound Name(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one
PubChem CID101374552
Molecular FormulaC25H39NO4Si
Molecular Weight445.68 g/mol
Exact Mass445.26
IUPAC Name(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC2(CCCCC2)[C@H]2CON(Cc3ccccc3)[C@@H]1C2=O
InChIInChI=1S/C25H39NO4Si/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/h6,8-9,12-13,20-22H,7,10-11,14-18H2,1-5H3/t20-,21+,22-/m0/s1
InChIKeyFNYOIGNVEDYCDX-BDTNDASRSA-N
XLogP5.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 55.11
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]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one?
The IUPAC name of (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one (CID 101374552) is (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one.
What is the SMILES notation for (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one?
The canonical SMILES for (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC2(CCCCC2)[C@H]2CON(Cc3ccccc3)[C@@H]1C2=O.
What is the InChIKey of (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one?
The InChIKey is FNYOIGNVEDYCDX-BDTNDASRSA-N. The full InChI is InChI=1S/C25H39NO4Si/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/h6,8-9,12-13,20-22H,7,10-11,14-18H2,1-5H3/t20-,21+,22-/m0/s1.
What are the key properties of (1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one?
(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one has a molecular weight of 445.68 g/mol, XLogP of 5.11, 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]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one is sourced from PubChem (CID 101374552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).