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

C29H40O5S — CID 15617507

IUPACmethyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(OC)C(=O)OC
InChIInChI=1S/C29H40O5S/c1-32-26(30)21-22-35-28(27(33-2)29(31)34-3)25-20-14-13-19-24(25)18-12-7-5-4-6-9-15-23-16-10-8-11-17-23/h8,10-11,13-14,16-17,19-20,27-28H,4-7,9,12,15,18,21-22H2,1-3H3
InChIKeySQPHCIGGVKNQOL-UHFFFAOYSA-N
MW500.70 g/mol
LogP6.34
Rot. Bonds17

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

methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 15617507) has the molecular formula C29H40O5S and a molecular weight of 500.70 g/mol. Its IUPAC name is methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
PubChem CID15617507
Molecular FormulaC29H40O5S
Molecular Weight500.70 g/mol
Exact Mass500.26
IUPAC Namemethyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(OC)C(=O)OC
InChIInChI=1S/C29H40O5S/c1-32-26(30)21-22-35-28(27(33-2)29(31)34-3)25-20-14-13-19-24(25)18-12-7-5-4-6-9-15-23-16-10-8-11-17-23/h8,10-11,13-14,16-17,19-20,27-28H,4-7,9,12,15,18,21-22H2,1-3H3
InChIKeySQPHCIGGVKNQOL-UHFFFAOYSA-N
XLogP6.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 56.34
H-Bond Donors ≤ 50
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-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The IUPAC name of methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 15617507) is methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The canonical SMILES for methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is COC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
The InChIKey is SQPHCIGGVKNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O5S/c1-32-26(30)21-22-35-28(27(33-2)29(31)34-3)25-20-14-13-19-24(25)18-12-7-5-4-6-9-15-23-16-10-8-11-17-23/h8,10-11,13-14,16-17,19-20,27-28H,4-7,9,12,15,18,21-22H2,1-3H3.
What are the key properties of methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?
methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 500.70 g/mol, XLogP of 6.34, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 15617507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).