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

C20H30O6S — CID 134970832

IUPACethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
SMILESCCOC(=O)C([C@H](O[C@@H]1CCC[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-TUVFQOJMSA-N
MW398.52 g/mol
LogP3.35
Rot. Bonds8

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

ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate (PubChem CID 134970832) 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-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
PubChem CID134970832
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Nameethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
SMILESCCOC(=O)C([C@H](O[C@@H]1CCC[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-TUVFQOJMSA-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

ethyl (2R,3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
CID 10339257
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate
CID 100955917
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
ethyl 2-[cyclobutylmethyl(ethyl)amino]-2-phenylacetate
CID 107399619
ethyl 2-[(2R,6S)-6-tert-butyloxan-2-yl]oxypropanoate
CID 15827852
ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-methylhexanoate
CID 101223009
ethyl 2-(benzenesulfonyl)-2-[(4R,5S)-3-benzyl-2-oxo-5-propan-2-yl-1,3-oxazolidin-4-yl]acetate
CID 10906391
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate?
The IUPAC name of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate (CID 134970832) is ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate.
What is the SMILES notation for ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate?
The canonical SMILES for ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate is CCOC(=O)C([C@H](O[C@@H]1CCC[C@H](C)O1)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate?
The InChIKey is ZQQDIGZVOLOPPL-TUVFQOJMSA-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-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate?
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,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-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate is sourced from PubChem (CID 134970832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).