(1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H19NO3S — CID 134907267

IUPAC(1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)S2=O
InChIInChI=1S/C18H19NO3S/c1-10-11(2)18(4)14-13(17(10,3)23(18)22)15(20)19(16(14)21)12-8-6-5-7-9-12/h5-9,13-14H,1-4H3/t13-,14+,17+,18-,23?
InChIKeyKVBOIXWAQODCKS-BWRQHLAPSA-N
MW329.42 g/mol
LogP2.42
Rot. Bonds1

About (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 134907267) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID134907267
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)S2=O
InChIInChI=1S/C18H19NO3S/c1-10-11(2)18(4)14-13(17(10,3)23(18)22)15(20)19(16(14)21)12-8-6-5-7-9-12/h5-9,13-14H,1-4H3/t13-,14+,17+,18-,23?
InChIKeyKVBOIXWAQODCKS-BWRQHLAPSA-N
XLogP2.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.42
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 (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 134907267) is (1S,2S,6R,7R)-1,7,8,9-tetramethyl-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 (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C(C)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)S2=O.
What is the InChIKey of (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KVBOIXWAQODCKS-BWRQHLAPSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-10-11(2)18(4)14-13(17(10,3)23(18)22)15(20)19(16(14)21)12-8-6-5-7-9-12/h5-9,13-14H,1-4H3/t13-,14+,17+,18-,23?.
What are the key properties of (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 329.42 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1,7,8,9-tetramethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 134907267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).