(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene

C16H18O3S — CID 134848226

IUPAC(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
SMILESC[C@]12CC[C@H](O1)[C@H]1C=C[C@H](S(=O)(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C16H18O3S/c1-16-10-9-13(19-16)12-7-8-14(15(12)16)20(17,18)11-5-3-2-4-6-11/h2-8,12-15H,9-10H2,1H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeyIONBJRKGHJHBND-OLMNGRFOSA-N
MW290.38 g/mol
LogP2.58
Rot. Bonds2

About (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene

(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene (PubChem CID 134848226) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
PubChem CID134848226
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
SMILESC[C@]12CC[C@H](O1)[C@H]1C=C[C@H](S(=O)(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C16H18O3S/c1-16-10-9-13(19-16)12-7-8-14(15(12)16)20(17,18)11-5-3-2-4-6-11/h2-8,12-15H,9-10H2,1H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeyIONBJRKGHJHBND-OLMNGRFOSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene?
The IUPAC name of (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene (CID 134848226) is (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene.
What is the SMILES notation for (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene?
The canonical SMILES for (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene is C[C@]12CC[C@H](O1)[C@H]1C=C[C@H](S(=O)(=O)c3ccccc3)[C@H]12.
What is the InChIKey of (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene?
The InChIKey is IONBJRKGHJHBND-OLMNGRFOSA-N. The full InChI is InChI=1S/C16H18O3S/c1-16-10-9-13(19-16)12-7-8-14(15(12)16)20(17,18)11-5-3-2-4-6-11/h2-8,12-15H,9-10H2,1H3/t12-,13+,14+,15+,16-/m1/s1.
What are the key properties of (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene?
(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene has a molecular weight of 290.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene is sourced from PubChem (CID 134848226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).