methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

C33H40O5S — CID 54365605

IUPACmethyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)C(S[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)OC)c1ccccc1
InChIInChI=1S/C33H40O5S/c1-37-32(35)29(34)31(39-30(33(36)38-2)27-22-13-8-14-23-27)28-24-16-15-21-26(28)20-12-6-4-3-5-9-17-25-18-10-7-11-19-25/h7-8,10-11,13-16,18-19,21-24,29-31,34H,3-6,9,12,17,20H2,1-2H3/t29-,30?,31-/m1/s1
InChIKeyUPOAVSXUIDRLMB-SAMCCIRTSA-N
MW548.75 g/mol
LogP7.03
Rot. Bonds16

About methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 54365605) has the molecular formula C33H40O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
PubChem CID54365605
Molecular FormulaC33H40O5S
Molecular Weight548.75 g/mol
Exact Mass548.26
IUPAC Namemethyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)C(S[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)OC)c1ccccc1
InChIInChI=1S/C33H40O5S/c1-37-32(35)29(34)31(39-30(33(36)38-2)27-22-13-8-14-23-27)28-24-16-15-21-26(28)20-12-6-4-3-5-9-17-25-18-10-7-11-19-25/h7-8,10-11,13-16,18-19,21-24,29-31,34H,3-6,9,12,17,20H2,1-2H3/t29-,30?,31-/m1/s1
InChIKeyUPOAVSXUIDRLMB-SAMCCIRTSA-N
XLogP7.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 54365605) is methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is COC(=O)C(S[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The InChIKey is UPOAVSXUIDRLMB-SAMCCIRTSA-N. The full InChI is InChI=1S/C33H40O5S/c1-37-32(35)29(34)31(39-30(33(36)38-2)27-22-13-8-14-23-27)28-24-16-15-21-26(28)20-12-6-4-3-5-9-17-25-18-10-7-11-19-25/h7-8,10-11,13-16,18-19,21-24,29-31,34H,3-6,9,12,17,20H2,1-2H3/t29-,30?,31-/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 548.75 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-3-(2-methoxy-2-oxo-1-phenylethyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 54365605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).