(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane

C26H32O2S — CID 10884063

IUPAC(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane
SMILESCCCCC[C@@]12O[C@@H]1CCC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C26H32O2S/c1-2-3-10-18-26-22(19-21-12-6-4-7-13-21)20-24(16-11-17-25(26)28-26)29(27)23-14-8-5-9-15-23/h4-9,12-15,19,24-25H,2-3,10-11,16-18,20H2,1H3/b22-19+/t24-,25-,26+,29?/m1/s1
InChIKeyZJOOSPHAVKVYLM-ZEEGTDJKSA-N
MW408.61 g/mol
LogP6.54
Rot. Bonds7

About (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane

(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane (PubChem CID 10884063) has the molecular formula C26H32O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane
PubChem CID10884063
Molecular FormulaC26H32O2S
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Name(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane
SMILESCCCCC[C@@]12O[C@@H]1CCC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C26H32O2S/c1-2-3-10-18-26-22(19-21-12-6-4-7-13-21)20-24(16-11-17-25(26)28-26)29(27)23-14-8-5-9-15-23/h4-9,12-15,19,24-25H,2-3,10-11,16-18,20H2,1H3/b22-19+/t24-,25-,26+,29?/m1/s1
InChIKeyZJOOSPHAVKVYLM-ZEEGTDJKSA-N
XLogP6.54
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane?
The IUPAC name of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane (CID 10884063) is (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane.
What is the SMILES notation for (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane?
The canonical SMILES for (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane is CCCCC[C@@]12O[C@@H]1CCC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1.
What is the InChIKey of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane?
The InChIKey is ZJOOSPHAVKVYLM-ZEEGTDJKSA-N. The full InChI is InChI=1S/C26H32O2S/c1-2-3-10-18-26-22(19-21-12-6-4-7-13-21)20-24(16-11-17-25(26)28-26)29(27)23-14-8-5-9-15-23/h4-9,12-15,19,24-25H,2-3,10-11,16-18,20H2,1H3/b22-19+/t24-,25-,26+,29?/m1/s1.
What are the key properties of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane?
(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane has a molecular weight of 408.61 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane is sourced from PubChem (CID 10884063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).