(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

C20H26O5S — CID 11234310

IUPAC(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O5S/c1-13(2)16-10-9-14(3)11-17(16)24-20-18(12-19(21)25-20)26(22,23)15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1
InChIKeyYCNRFJOQZOUBLE-ASKNOMKYSA-N
MW378.49 g/mol
LogP3.70
Rot. Bonds5

About (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one

(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 11234310) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID11234310
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O5S/c1-13(2)16-10-9-14(3)11-17(16)24-20-18(12-19(21)25-20)26(22,23)15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1
InChIKeyYCNRFJOQZOUBLE-ASKNOMKYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
(3R,3aR)-4,4-bis(benzenesulfonyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
CID 71663813
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
CID 102212824
(+)-(1s)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838116
(-)-(1r)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838156
[(E)-9-(benzenesulfonyl)-8-(1-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887243
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452
methyl (E)-4-acetyloxy-5-(benzenesulfonyl)-7-phenylhept-2-enoate
CID 135027501
2-[1-(benzenesulfonyl)-3-phenylpropyl]-2H-furan-5-one
CID 135027585
(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one
CID 71662194
(5-Methyl-2-propan-2-ylcyclohexyl) 2-(benzenesulfonylmethyl)prop-2-enoate
CID 141757959
(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one
CID 10860932

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The IUPAC name of (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 11234310) is (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is YCNRFJOQZOUBLE-ASKNOMKYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-13(2)16-10-9-14(3)11-17(16)24-20-18(12-19(21)25-20)26(22,23)15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1.
What are the key properties of (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 378.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 11234310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).