ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate

C21H24O5S — CID 11326694

IUPACethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate
SMILESCCOC(=O)CC1O[C@@H](c2ccccc2)CC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O5S/c1-2-25-21(22)15-19-20(27(23,24)17-11-7-4-8-12-17)14-13-18(26-19)16-9-5-3-6-10-16/h3-12,18-20H,2,13-15H2,1H3/t18-,19?,20+/m1/s1
InChIKeyATKFVBIQFOYQEV-ITIDOPETSA-N
MW388.49 g/mol
LogP3.70
Rot. Bonds6

About ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate

ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate (PubChem CID 11326694) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate
PubChem CID11326694
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Nameethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate
SMILESCCOC(=O)CC1O[C@@H](c2ccccc2)CC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24O5S/c1-2-25-21(22)15-19-20(27(23,24)17-11-7-4-8-12-17)14-13-18(26-19)16-9-5-3-6-10-16/h3-12,18-20H,2,13-15H2,1H3/t18-,19?,20+/m1/s1
InChIKeyATKFVBIQFOYQEV-ITIDOPETSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
4-hydroxy-6-(3-methylbutyl)-6-phenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53787758
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
CID 16725261
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(1,1,4-Trioxothiochromen-3-yl)methyl benzoate
CID 12741899
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
ethyl 2-[(2R,4R,6S)-6-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate (CID 11326694) is ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate is CCOC(=O)CC1O[C@@H](c2ccccc2)CC[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate?
The InChIKey is ATKFVBIQFOYQEV-ITIDOPETSA-N. The full InChI is InChI=1S/C21H24O5S/c1-2-25-21(22)15-19-20(27(23,24)17-11-7-4-8-12-17)14-13-18(26-19)16-9-5-3-6-10-16/h3-12,18-20H,2,13-15H2,1H3/t18-,19?,20+/m1/s1.
What are the key properties of ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate?
ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate has a molecular weight of 388.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate is sourced from PubChem (CID 11326694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).