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

C18H26O6S — CID 135001070

IUPACethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H26O6S/c1-4-22-18(19)17(25(3,20)21)16(14-10-6-5-7-11-14)24-15-12-8-9-13(2)23-15/h5-7,10-11,13,15-17H,4,8-9,12H2,1-3H3/t13-,15?,16+,17?/m0/s1
InChIKeySDYDWDRNVXSEAG-MHABSNSOSA-N
MW370.47 g/mol
LogP2.64
Rot. Bonds7

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

ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate (PubChem CID 135001070) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
PubChem CID135001070
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Nameethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H26O6S/c1-4-22-18(19)17(25(3,20)21)16(14-10-6-5-7-11-14)24-15-12-8-9-13(2)23-15/h5-7,10-11,13,15-17H,4,8-9,12H2,1-3H3/t13-,15?,16+,17?/m0/s1
InChIKeySDYDWDRNVXSEAG-MHABSNSOSA-N
XLogP2.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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 ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate (CID 135001070) is ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate is CCOC(=O)C([C@H](OC1CCC[C@H](C)O1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
The InChIKey is SDYDWDRNVXSEAG-MHABSNSOSA-N. The full InChI is InChI=1S/C18H26O6S/c1-4-22-18(19)17(25(3,20)21)16(14-10-6-5-7-11-14)24-15-12-8-9-13(2)23-15/h5-7,10-11,13,15-17H,4,8-9,12H2,1-3H3/t13-,15?,16+,17?/m0/s1.
What are the key properties of ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate?
ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate has a molecular weight of 370.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate is sourced from PubChem (CID 135001070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).