(1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C12H15NO3S — CID 171662163

IUPAC(1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESN[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@H]2OC[C@@H]1O2
InChIInChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1
InChIKeyOFCUYBHPAYPQJR-MJDLHHQISA-N
MW253.32 g/mol
LogP0.59
Rot. Bonds2

About (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 171662163) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID171662163
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESN[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@H]2OC[C@@H]1O2
InChIInChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1
InChIKeyOFCUYBHPAYPQJR-MJDLHHQISA-N
XLogP0.59
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 171662163) is (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@H]2OC[C@@H]1O2.
What is the InChIKey of (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is OFCUYBHPAYPQJR-MJDLHHQISA-N. The full InChI is InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 253.32 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-2-amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171662163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).