(1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H15NO3S — CID 134907245

IUPAC(1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@]12C=C[C@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)S2=O
InChIInChI=1S/C16H15NO3S/c1-15-8-9-16(2,21(15)20)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15+,16-,21?
InChIKeyKTSREHCULXBCLK-ZEFDCKHKSA-N
MW301.37 g/mol
LogP1.64
Rot. Bonds1

About (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 134907245) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID134907245
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@]12C=C[C@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)S2=O
InChIInChI=1S/C16H15NO3S/c1-15-8-9-16(2,21(15)20)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15+,16-,21?
InChIKeyKTSREHCULXBCLK-ZEFDCKHKSA-N
XLogP1.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 134907245) is (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@]12C=C[C@](C)([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)S2=O.
What is the InChIKey of (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KTSREHCULXBCLK-ZEFDCKHKSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-15-8-9-16(2,21(15)20)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15+,16-,21?.
What are the key properties of (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 301.37 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 134907245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).