(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane

C23H30OS — CID 10937141

IUPAC(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane
SMILESC=C[C@@H]1CC[C@]2(CC/C=C/CSc3ccccc3)CC[C@H]3CCO[C@@]312
InChIInChI=1S/C23H30OS/c1-2-19-11-15-22(16-12-20-13-17-24-23(19,20)22)14-7-4-8-18-25-21-9-5-3-6-10-21/h2-6,8-10,19-20H,1,7,11-18H2/b8-4+/t19-,20+,22-,23-/m1/s1
InChIKeyNYDBJMIHNXRYLF-UVJSOEKQSA-N
MW354.56 g/mol
LogP6.27
Rot. Bonds7

About (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane

(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane (PubChem CID 10937141) has the molecular formula C23H30OS and a molecular weight of 354.56 g/mol. Its IUPAC name is (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane.

Molecular Properties

Compound Name(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane
PubChem CID10937141
Molecular FormulaC23H30OS
Molecular Weight354.56 g/mol
Exact Mass354.20
IUPAC Name(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane
SMILESC=C[C@@H]1CC[C@]2(CC/C=C/CSc3ccccc3)CC[C@H]3CCO[C@@]312
InChIInChI=1S/C23H30OS/c1-2-19-11-15-22(16-12-20-13-17-24-23(19,20)22)14-7-4-8-18-25-21-9-5-3-6-10-21/h2-6,8-10,19-20H,1,7,11-18H2/b8-4+/t19-,20+,22-,23-/m1/s1
InChIKeyNYDBJMIHNXRYLF-UVJSOEKQSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane?
The IUPAC name of (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane (CID 10937141) is (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane.
What is the SMILES notation for (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane?
The canonical SMILES for (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane is C=C[C@@H]1CC[C@]2(CC/C=C/CSc3ccccc3)CC[C@H]3CCO[C@@]312.
What is the InChIKey of (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane?
The InChIKey is NYDBJMIHNXRYLF-UVJSOEKQSA-N. The full InChI is InChI=1S/C23H30OS/c1-2-19-11-15-22(16-12-20-13-17-24-23(19,20)22)14-7-4-8-18-25-21-9-5-3-6-10-21/h2-6,8-10,19-20H,1,7,11-18H2/b8-4+/t19-,20+,22-,23-/m1/s1.
What are the key properties of (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane?
(1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane has a molecular weight of 354.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,11S)-11-ethenyl-8-[(E)-5-phenylsulfanylpent-3-enyl]-2-oxatricyclo[6.3.0.01,5]undecane is sourced from PubChem (CID 10937141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).