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

C26H35NO4SSi — CID 102423719

IUPAC(1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(Sc2ccccc2)[C@@H]2CON(Cc3ccccc3)[C@H]1C2=O
InChIInChI=1S/C26H35NO4SSi/c1-26(2,3)33(4,5)30-18-22-23-24(28)21(25(31-22)32-20-14-10-7-11-15-20)17-29-27(23)16-19-12-8-6-9-13-19/h6-15,21-23,25H,16-18H2,1-5H3/t21-,22-,23-,25?/m1/s1
InChIKeyYDRXVRXLLKENOJ-XUFGXFBWSA-N
MW485.72 g/mol
LogP5.53
Rot. Bonds7

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

(1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 102423719) has the molecular formula C26H35NO4SSi and a molecular weight of 485.72 g/mol. Its IUPAC name is (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID102423719
Molecular FormulaC26H35NO4SSi
Molecular Weight485.72 g/mol
Exact Mass485.21
IUPAC Name(1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(Sc2ccccc2)[C@@H]2CON(Cc3ccccc3)[C@H]1C2=O
InChIInChI=1S/C26H35NO4SSi/c1-26(2,3)33(4,5)30-18-22-23-24(28)21(25(31-22)32-20-14-10-7-11-15-20)17-29-27(23)16-19-12-8-6-9-13-19/h6-15,21-23,25H,16-18H2,1-5H3/t21-,22-,23-,25?/m1/s1
InChIKeyYDRXVRXLLKENOJ-XUFGXFBWSA-N
XLogP5.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aS,4S,7aS)-1-benzyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 15415065
tert-butyl-dimethyl-[[(2S,5R)-5-phenylsulfanyloxolan-2-yl]methoxy]silane
CID 102383882
(4S,5S)-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15408396
[(2S,5R)-2-[(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 164668705
[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533
(1-benzyl-3,4-dimethylidenepyrrolidin-2-yl)methoxy-tert-butyl-dimethylsilane
CID 10980405
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102323985
1,4-dibenzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazin-2-one
CID 123771378
[(2R,3R)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 23243951
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 102423719) is (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(Sc2ccccc2)[C@@H]2CON(Cc3ccccc3)[C@H]1C2=O.
What is the InChIKey of (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is YDRXVRXLLKENOJ-XUFGXFBWSA-N. The full InChI is InChI=1S/C26H35NO4SSi/c1-26(2,3)33(4,5)30-18-22-23-24(28)21(25(31-22)32-20-14-10-7-11-15-20)17-29-27(23)16-19-12-8-6-9-13-19/h6-15,21-23,25H,16-18H2,1-5H3/t21-,22-,23-,25?/m1/s1.
What are the key properties of (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 485.72 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 102423719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).