methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate

C22H34O10S3 — CID 164762983

About methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate

methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 164762983) has the molecular formula C22H34O10S3 and a molecular weight of 554.71 g/mol. Its IUPAC name is methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate
• PubChem CID: 164762983
• Molecular Formula: C22H34O10S3
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.13
• IUPAC Name: methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate
• SMILES: COC(=O)CCSSCCC(=O)OCC(O)COc1cccc(OCC(O)CSCC(O)CO)c1
• InChI: InChI=1S/C22H34O10S3/c1-29-21(27)5-7-34-35-8-6-22(28)32-12-17(25)11-30-19-3-2-4-20(9-19)31-13-18(26)15-33-14-16(24)10-23/h2-4,9,16-18,23-26H,5-8,10-15H2,1H3
• InChIKey: LYGXTGRUVYWEOD-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate?

The IUPAC name of methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate (CID 164762983) is methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate.

What is the SMILES notation for methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate?

The canonical SMILES for methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate is COC(=O)CCSSCCC(=O)OCC(O)COc1cccc(OCC(O)CSCC(O)CO)c1.

What is the InChIKey of methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate?

The InChIKey is LYGXTGRUVYWEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O10S3/c1-29-21(27)5-7-34-35-8-6-22(28)32-12-17(25)11-30-19-3-2-4-20(9-19)31-13-18(26)15-33-14-16(24)10-23/h2-4,9,16-18,23-26H,5-8,10-15H2,1H3.

What are the key properties of methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate?

methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 554.71 g/mol, XLogP of 1.13, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 164762983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).