methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate

C17H24O6S — CID 135001069

IUPACmethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
SMILESCOC(=O)C([C@H](OC1CCC[C@H](C)O1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H24O6S/c1-12-8-7-11-14(22-12)23-15(13-9-5-4-6-10-13)16(17(18)21-2)24(3,19)20/h4-6,9-10,12,14-16H,7-8,11H2,1-3H3/t12-,14?,15+,16?/m0/s1
InChIKeyMUEBWNOUUHLSFW-LKGAJIBZSA-N
MW356.44 g/mol
LogP2.25
Rot. Bonds6

About methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate

methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate (PubChem CID 135001069) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
PubChem CID135001069
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Namemethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
SMILESCOC(=O)C([C@H](OC1CCC[C@H](C)O1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C17H24O6S/c1-12-8-7-11-14(22-12)23-15(13-9-5-4-6-10-13)16(17(18)21-2)24(3,19)20/h4-6,9-10,12,14-16H,7-8,11H2,1-3H3/t12-,14?,15+,16?/m0/s1
InChIKeyMUEBWNOUUHLSFW-LKGAJIBZSA-N
XLogP2.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-Difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one
CID 54243515
1-(2,4-Difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one
CID 54505413
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methyl-2-methylsulfinylpropan-1-one
CID 67801857
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one
CID 67803385
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone
CID 67803403
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylbutan-1-one
CID 139664289
methyl 2-[(2R,4R,6R)-6-ethyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 10038442
methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 10062100
methyl 2-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 11779106
methyl 2-[(2R,4R,6R)-6-butyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 44235000
methyl (2S)-2-[(2S,3R,4S,5S,6S)-6-methoxy-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]propanoate
CID 44551700
benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate
CID 101497186

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate (CID 135001069) is methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate is COC(=O)C([C@H](OC1CCC[C@H](C)O1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
The InChIKey is MUEBWNOUUHLSFW-LKGAJIBZSA-N. The full InChI is InChI=1S/C17H24O6S/c1-12-8-7-11-14(22-12)23-15(13-9-5-4-6-10-13)16(17(18)21-2)24(3,19)20/h4-6,9-10,12,14-16H,7-8,11H2,1-3H3/t12-,14?,15+,16?/m0/s1.
What are the key properties of methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate has a molecular weight of 356.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate is sourced from PubChem (CID 135001069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).