ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate

C15H28O6S — CID 135000564

IUPACethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C(C)C)S(C)(=O)=O
InChIInChI=1S/C15H28O6S/c1-6-19-15(16)14(22(5,17)18)13(10(2)3)21-12-9-7-8-11(4)20-12/h10-14H,6-9H2,1-5H3/t11-,12?,13+,14?/m0/s1
InChIKeyKOWUDTNWENALLT-RJZJGCCBSA-N
MW336.45 g/mol
LogP1.92
Rot. Bonds7

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

ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate (PubChem CID 135000564) has the molecular formula C15H28O6S and a molecular weight of 336.45 g/mol. Its IUPAC name is ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate
PubChem CID135000564
Molecular FormulaC15H28O6S
Molecular Weight336.45 g/mol
Exact Mass336.16
IUPAC Nameethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C(C)C)S(C)(=O)=O
InChIInChI=1S/C15H28O6S/c1-6-19-15(16)14(22(5,17)18)13(10(2)3)21-12-9-7-8-11(4)20-12/h10-14H,6-9H2,1-5H3/t11-,12?,13+,14?/m0/s1
InChIKeyKOWUDTNWENALLT-RJZJGCCBSA-N
XLogP1.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036964
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 141432141
Methyl 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 20771259

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate?
The IUPAC name of ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate (CID 135000564) is ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate.
What is the SMILES notation for ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate?
The canonical SMILES for ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate is CCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C(C)C)S(C)(=O)=O.
What is the InChIKey of ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate?
The InChIKey is KOWUDTNWENALLT-RJZJGCCBSA-N. The full InChI is InChI=1S/C15H28O6S/c1-6-19-15(16)14(22(5,17)18)13(10(2)3)21-12-9-7-8-11(4)20-12/h10-14H,6-9H2,1-5H3/t11-,12?,13+,14?/m0/s1.
What are the key properties of ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate?
ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate has a molecular weight of 336.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate is sourced from PubChem (CID 135000564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).