(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

C26H35NO4SSi — CID 102423718

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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-/m0/s1
InChIKeyYDRXVRXLLKENOJ-AANQFLQQSA-N
MW485.72 g/mol
LogP5.53
Rot. Bonds7

About (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

(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 (PubChem CID 102423718) has the molecular formula C26H35NO4SSi and a molecular weight of 485.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102423718
Molecular FormulaC26H35NO4SSi
Molecular Weight485.72 g/mol
Exact Mass485.21
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](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-/m0/s1
InChIKeyYDRXVRXLLKENOJ-AANQFLQQSA-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 (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 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,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 42624547
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H]2CON(Cc3ccccc3)[C@@H]1C2=O.
What is the InChIKey of (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?
The InChIKey is YDRXVRXLLKENOJ-AANQFLQQSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 102423718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).