ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate

C24H38O5S — CID 176798574

IUPACethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](C)Cc1cccc(C(CCOC(C)(C)CS)OC2CCCCO2)c1
InChIInChI=1S/C24H38O5S/c1-5-26-23(25)18(2)15-19-9-8-10-20(16-19)21(12-14-28-24(3,4)17-30)29-22-11-6-7-13-27-22/h8-10,16,18,21-22,30H,5-7,11-15,17H2,1-4H3/t18-,21?,22?/m0/s1
InChIKeySIGQAYFBDDPAIU-XTWGIRIWSA-N
MW438.63 g/mol
LogP5.13
Rot. Bonds12

About ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate

ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate (PubChem CID 176798574) has the molecular formula C24H38O5S and a molecular weight of 438.63 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate
PubChem CID176798574
Molecular FormulaC24H38O5S
Molecular Weight438.63 g/mol
Exact Mass438.24
IUPAC Nameethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](C)Cc1cccc(C(CCOC(C)(C)CS)OC2CCCCO2)c1
InChIInChI=1S/C24H38O5S/c1-5-26-23(25)18(2)15-19-9-8-10-20(16-19)21(12-14-28-24(3,4)17-30)29-22-11-6-7-13-27-22/h8-10,16,18,21-22,30H,5-7,11-15,17H2,1-4H3/t18-,21?,22?/m0/s1
InChIKeySIGQAYFBDDPAIU-XTWGIRIWSA-N
XLogP5.13
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate
CID 171077180
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
CID 171077010
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate
CID 171077674
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
(2S)-3-[3-(methoxymethyl)phenyl]-2-(oxan-2-yloxy)propan-1-ol
CID 15450471
methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
CID 68826511
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate (CID 176798574) is ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate is CCOC(=O)[C@@H](C)Cc1cccc(C(CCOC(C)(C)CS)OC2CCCCO2)c1.
What is the InChIKey of ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate?
The InChIKey is SIGQAYFBDDPAIU-XTWGIRIWSA-N. The full InChI is InChI=1S/C24H38O5S/c1-5-26-23(25)18(2)15-19-9-8-10-20(16-19)21(12-14-28-24(3,4)17-30)29-22-11-6-7-13-27-22/h8-10,16,18,21-22,30H,5-7,11-15,17H2,1-4H3/t18-,21?,22?/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate?
ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate has a molecular weight of 438.63 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate is sourced from PubChem (CID 176798574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).