(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

C20H21NO4S — CID 42624547

IUPAC(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2[C@@H](CO)O[C@@H](Sc3ccccc3)[C@H]1CON2Cc1ccccc1
InChIInChI=1S/C20H21NO4S/c22-12-17-18-19(23)16(20(25-17)26-15-9-5-2-6-10-15)13-24-21(18)11-14-7-3-1-4-8-14/h1-10,16-18,20,22H,11-13H2/t16-,17+,18-,20-/m0/s1
InChIKeyKJNLIVSZLHLJFN-DMUMMCEESA-N
MW371.46 g/mol
LogP2.50
Rot. Bonds5

About (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 42624547) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID42624547
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2[C@@H](CO)O[C@@H](Sc3ccccc3)[C@H]1CON2Cc1ccccc1
InChIInChI=1S/C20H21NO4S/c22-12-17-18-19(23)16(20(25-17)26-15-9-5-2-6-10-15)13-24-21(18)11-14-7-3-1-4-8-14/h1-10,16-18,20,22H,11-13H2/t16-,17+,18-,20-/m0/s1
InChIKeyKJNLIVSZLHLJFN-DMUMMCEESA-N
XLogP2.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-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-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-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624548
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(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
(1S,5R,6S,8S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135026657
(1R,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102033888
(1S,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102161212
(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-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 42624547) is (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-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-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is O=C1[C@@H]2[C@@H](CO)O[C@@H](Sc3ccccc3)[C@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is KJNLIVSZLHLJFN-DMUMMCEESA-N. The full InChI is InChI=1S/C20H21NO4S/c22-12-17-18-19(23)16(20(25-17)26-15-9-5-2-6-10-15)13-24-21(18)11-14-7-3-1-4-8-14/h1-10,16-18,20,22H,11-13H2/t16-,17+,18-,20-/m0/s1.
What are the key properties of (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 371.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 42624547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).