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

C25H25NO3S — CID 28960346

IUPAC(1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C25H25NO3S/c27-23-22(21-16-28-25(29-21)24(23)30-20-9-5-2-6-10-20)26-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-27H,15-16H2/t21-,22-,23+,24-,25-/m1/s1
InChIKeyFQPQNNAHXRGPHS-NHTNDUFYSA-N
MW419.55 g/mol
LogP4.09
Rot. Bonds6

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

(1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960346) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960346
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name(1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C25H25NO3S/c27-23-22(21-16-28-25(29-21)24(23)30-20-9-5-2-6-10-20)26-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-27H,15-16H2/t21-,22-,23+,24-,25-/m1/s1
InChIKeyFQPQNNAHXRGPHS-NHTNDUFYSA-N
XLogP4.09
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960346) is (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]2CO[C@H](O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is FQPQNNAHXRGPHS-NHTNDUFYSA-N. The full InChI is InChI=1S/C25H25NO3S/c27-23-22(21-16-28-25(29-21)24(23)30-20-9-5-2-6-10-20)26-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-14,21-27H,15-16H2/t21-,22-,23+,24-,25-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 419.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-[(4-phenylphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).