methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

C28H38O5S — CID 15617483

IUPACmethyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)OC
InChIInChI=1S/C28H38O5S/c1-32-25(29)20-21-34-27(26(30)28(31)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26-27,30H,3-6,8,11,14,17,20-21H2,1-2H3
InChIKeyRLNSCIIYYLRFGZ-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.68
Rot. Bonds16

About methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 15617483) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
PubChem CID15617483
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Namemethyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)OC
InChIInChI=1S/C28H38O5S/c1-32-25(29)20-21-34-27(26(30)28(31)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26-27,30H,3-6,8,11,14,17,20-21H2,1-2H3
InChIKeyRLNSCIIYYLRFGZ-UHFFFAOYSA-N
XLogP5.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.68
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 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The IUPAC name of methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 15617483) is methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is COC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The InChIKey is RLNSCIIYYLRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5S/c1-32-25(29)20-21-34-27(26(30)28(31)33-2)24-19-13-12-18-23(24)17-11-6-4-3-5-8-14-22-15-9-7-10-16-22/h7,9-10,12-13,15-16,18-19,26-27,30H,3-6,8,11,14,17,20-21H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 486.67 g/mol, XLogP of 5.68, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 15617483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).