(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane

C16H22O3S — CID 24741690

IUPAC(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@@]2(C)CC[C@]1(C)O2
InChIInChI=1S/C16H22O3S/c1-12-14(16(3)10-9-15(12,2)19-16)11-20(17,18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKeyPMVJVEXSPMZBLE-DMRZNYOFSA-N
MW294.42 g/mol
LogP3.05
Rot. Bonds3

About (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 24741690) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID24741690
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@@]2(C)CC[C@]1(C)O2
InChIInChI=1S/C16H22O3S/c1-12-14(16(3)10-9-15(12,2)19-16)11-20(17,18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKeyPMVJVEXSPMZBLE-DMRZNYOFSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 24741690) is (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane is C[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@@]2(C)CC[C@]1(C)O2.
What is the InChIKey of (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is PMVJVEXSPMZBLE-DMRZNYOFSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12-14(16(3)10-9-15(12,2)19-16)11-20(17,18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 294.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 24741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).