ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate

C20H30O6S — CID 134999995

IUPACethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O6S/c1-5-24-20(21)19(27(22,23)16-11-7-6-8-12-16)18(14(2)3)26-17-13-9-10-15(4)25-17/h6-8,11-12,14-15,17-19H,5,9-10,13H2,1-4H3/t15-,17?,18+,19?/m0/s1
InChIKeyZQQDIGZVOLOPPL-WEOZKBJRSA-N
MW398.52 g/mol
LogP3.35
Rot. Bonds8

About ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate

ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate (PubChem CID 134999995) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
PubChem CID134999995
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Nameethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O6S/c1-5-24-20(21)19(27(22,23)16-11-7-6-8-12-16)18(14(2)3)26-17-13-9-10-15(4)25-17/h6-8,11-12,14-15,17-19H,5,9-10,13H2,1-4H3/t15-,17?,18+,19?/m0/s1
InChIKeyZQQDIGZVOLOPPL-WEOZKBJRSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
CID 11727248
Methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
CID 15437502
methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
CID 134916491
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
CID 134970832
ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
CID 135000565
2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate
CID 10915638
2,2-Dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
CID 14245805
methyl 2-[(2S,4S,6R)-6-(benzenesulfonyl)-4-methoxyoxan-2-yl]acetate
CID 15939229
[(3R)-3-(benzenesulfonyl)oxan-2-yl] acetate
CID 102410811
Tetrahydro-2-[(2S)-1,1,2-trimethyl-3-(phenylsulfonyl)propoxy]-2H-pyran
CID 14443721
Tetrahydro-2-[(2R)-1,1,2-trimethyl-3-(phenylsulfonyl)propoxy]-2H-pyran
CID 14443722
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxane
CID 14443723

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate?
The IUPAC name of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate (CID 134999995) is ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate.
What is the SMILES notation for ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate?
The canonical SMILES for ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate is CCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate?
The InChIKey is ZQQDIGZVOLOPPL-WEOZKBJRSA-N. The full InChI is InChI=1S/C20H30O6S/c1-5-24-20(21)19(27(22,23)16-11-7-6-8-12-16)18(14(2)3)26-17-13-9-10-15(4)25-17/h6-8,11-12,14-15,17-19H,5,9-10,13H2,1-4H3/t15-,17?,18+,19?/m0/s1.
What are the key properties of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate?
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate has a molecular weight of 398.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate is sourced from PubChem (CID 134999995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).