(1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane

C14H16O3S — CID 15473453

IUPAC(1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane
SMILESC[C@@H]1[C@@H]2C[C@@H]([C@H]3O[C@@H]23)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O3S/c1-8-10-7-11(13-12(10)17-13)14(8)18(15,16)9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3/t8-,10+,11+,12+,13-,14+/m1/s1
InChIKeyLTJUIFGUIXHNQB-MHBZJKCTSA-N
MW264.35 g/mol
LogP1.88
Rot. Bonds2

About (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane

(1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 15473453) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name(1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID15473453
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane
SMILESC[C@@H]1[C@@H]2C[C@@H]([C@H]3O[C@@H]23)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O3S/c1-8-10-7-11(13-12(10)17-13)14(8)18(15,16)9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3/t8-,10+,11+,12+,13-,14+/m1/s1
InChIKeyLTJUIFGUIXHNQB-MHBZJKCTSA-N
XLogP1.88
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane (CID 15473453) is (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane is C[C@@H]1[C@@H]2C[C@@H]([C@H]3O[C@@H]23)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is LTJUIFGUIXHNQB-MHBZJKCTSA-N. The full InChI is InChI=1S/C14H16O3S/c1-8-10-7-11(13-12(10)17-13)14(8)18(15,16)9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3/t8-,10+,11+,12+,13-,14+/m1/s1.
What are the key properties of (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane?
(1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 264.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6S,7R)-6-(benzenesulfonyl)-7-methyl-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 15473453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).