(1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane

C17H24O3S — CID 10018157

IUPAC(1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane
SMILESCCCC[C@H]1[C@@H]2CC[C@H](C[C@H]1S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C17H24O3S/c1-2-3-9-15-16-11-10-13(20-16)12-17(15)21(18,19)14-7-5-4-6-8-14/h4-8,13,15-17H,2-3,9-12H2,1H3/t13-,15+,16+,17-/m1/s1
InChIKeyVRICERZHDQCFSP-BSWAZPDLSA-N
MW308.44 g/mol
LogP3.59
Rot. Bonds5

About (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane

(1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane (PubChem CID 10018157) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane
PubChem CID10018157
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane
SMILESCCCC[C@H]1[C@@H]2CC[C@H](C[C@H]1S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C17H24O3S/c1-2-3-9-15-16-11-10-13(20-16)12-17(15)21(18,19)14-7-5-4-6-8-14/h4-8,13,15-17H,2-3,9-12H2,1H3/t13-,15+,16+,17-/m1/s1
InChIKeyVRICERZHDQCFSP-BSWAZPDLSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane (CID 10018157) is (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane is CCCC[C@H]1[C@@H]2CC[C@H](C[C@H]1S(=O)(=O)c1ccccc1)O2.
What is the InChIKey of (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane?
The InChIKey is VRICERZHDQCFSP-BSWAZPDLSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-9-15-16-11-10-13(20-16)12-17(15)21(18,19)14-7-5-4-6-8-14/h4-8,13,15-17H,2-3,9-12H2,1H3/t13-,15+,16+,17-/m1/s1.
What are the key properties of (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane?
(1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane has a molecular weight of 308.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-(benzenesulfonyl)-2-butyl-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 10018157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).