(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane

C22H26O4S — CID 10452754

IUPAC(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
SMILESC[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2O[C@H]1CC[C@]2(C)OCc1ccccc1
InChIInChI=1S/C22H26O4S/c1-16-19-13-14-22(2,25-15-17-9-5-3-6-10-17)21(26-19)20(16)27(23,24)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19-,20-,21-,22-/m0/s1
InChIKeyYLEVJTHCJFZFPC-XSXWSVAESA-N
MW386.51 g/mol
LogP4.00
Rot. Bonds5

About (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane

(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane (PubChem CID 10452754) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
PubChem CID10452754
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
SMILESC[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2O[C@H]1CC[C@]2(C)OCc1ccccc1
InChIInChI=1S/C22H26O4S/c1-16-19-13-14-22(2,25-15-17-9-5-3-6-10-17)21(26-19)20(16)27(23,24)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19-,20-,21-,22-/m0/s1
InChIKeyYLEVJTHCJFZFPC-XSXWSVAESA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane with MolForge

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Related Compounds

(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
CID 44319187
(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
CID 44319191
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
2-[Methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456541
(5R)-3-fluoro-2-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 173979836
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(2S,4S,5R)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11278576
[(2S,4R,5S)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11381571
2-(Benzenesulfonyl)-6-phenyloxane
CID 14120572
(2E)-2-(benzenesulfonylmethylidene)-5-phenyloxolane
CID 15417455
(2R,6R)-4,4-bis(benzenesulfonyl)-2-ethenyl-6-[(2S)-2-methyloxolan-2-yl]oxane
CID 101488448

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane (CID 10452754) is (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane is C[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2O[C@H]1CC[C@]2(C)OCc1ccccc1.
What is the InChIKey of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The InChIKey is YLEVJTHCJFZFPC-XSXWSVAESA-N. The full InChI is InChI=1S/C22H26O4S/c1-16-19-13-14-22(2,25-15-17-9-5-3-6-10-17)21(26-19)20(16)27(23,24)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19-,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane has a molecular weight of 386.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 10452754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).