3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate

C28H52O10S9 — CID 58670967

About 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate

3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate (PubChem CID 58670967) has the molecular formula C28H52O10S9 and a molecular weight of 837.32 g/mol. Its IUPAC name is 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
• PubChem CID: 58670967
• Molecular Formula: C28H52O10S9
• Molecular Weight: 837.32 g/mol
• Exact Mass: 836.10
• IUPAC Name: 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
• SMILES: O=C(CCSCSCSCCCOOCCSCSCSCCOC(=O)CCSCSCSCCC(=O)OCCCO)OCCCO
• InChI: InChI=1S/C28H52O10S9/c29-7-1-9-34-26(31)4-15-40-21-45-20-39-14-3-11-37-38-13-19-44-25-47-24-43-18-12-36-28(33)6-17-42-23-46-22-41-16-5-27(32)35-10-2-8-30/h29-30H,1-25H2
• InChIKey: LCQJVZSVBTXUBD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.32
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?

The IUPAC name of 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate (CID 58670967) is 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate.

What is the SMILES notation for 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?

The canonical SMILES for 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate is O=C(CCSCSCSCCCOOCCSCSCSCCOC(=O)CCSCSCSCCC(=O)OCCCO)OCCCO.

What is the InChIKey of 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?

The InChIKey is LCQJVZSVBTXUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O10S9/c29-7-1-9-34-26(31)4-15-40-21-45-20-39-14-3-11-37-38-13-19-44-25-47-24-43-18-12-36-28(33)6-17-42-23-46-22-41-16-5-27(32)35-10-2-8-30/h29-30H,1-25H2.

What are the key properties of 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?

3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate has a molecular weight of 837.32 g/mol, XLogP of 6.23, 38 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 58670967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).