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

C16H22O3S — CID 10979307

IUPAC(1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-15(2)13(16(3)10-9-14(15)19-16)11-20(17,18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyMAFFCYTXTUMJRU-OFQRWUPVSA-N
MW294.42 g/mol
LogP3.05
Rot. Bonds3

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

(1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 10979307) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID10979307
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O3S/c1-15(2)13(16(3)10-9-14(15)19-16)11-20(17,18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyMAFFCYTXTUMJRU-OFQRWUPVSA-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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Related Compounds

Endo-2-methoxy-1-methyl-exo-7-phenylsulfonyl-bicyclo[4.1.0]heptane
CID 129744084
(1R,2S,5S,6R,7S)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
CID 134848225
(1S,2S,5S,6R,7R)-5-(benzenesulfonyl)-7-methyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene
CID 134848226
(3aR,5aS,9aS,9bR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 138972980
2-[2,2-bis(benzenesulfonyl)ethyl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 162408379
[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
CID 11056425
(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 9848105
[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 13006271
1-(Benzenesulfonylmethyl)-2,2,6-trimethylcyclohexan-1-ol
CID 14993931
(3R,3aR)-7-(benzenesulfonylmethyl)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene
CID 57008308
(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59886632
(1S,3S)-1-(benzenesulfonyl)-1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
CID 70302201

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 10979307) is (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is CC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is MAFFCYTXTUMJRU-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H22O3S/c1-15(2)13(16(3)10-9-14(15)19-16)11-20(17,18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of (1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-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,2S,4S)-2-(benzenesulfonylmethyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 10979307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).