[3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate

C41H68O17S3 — CID 146252012

About [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate

[3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate (PubChem CID 146252012) has the molecular formula C41H68O17S3 and a molecular weight of 929.18 g/mol. Its IUPAC name is [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate.

Molecular Properties

• Compound Name: [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate
• PubChem CID: 146252012
• Molecular Formula: C41H68O17S3
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.36
• IUPAC Name: [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate
• SMILES: C=CCOCC(O)COCCC(=O)OCC(COC(=O)CCSCC(O)COCC=C)(COC(=O)CCSCC(O)COCC=C)COC(=O)CCSCC(O)COCC=C
• InChI: InChI=1S/C41H68O17S3/c1-5-13-50-21-33(42)22-54-17-9-37(46)55-29-41(30-56-38(47)10-18-59-26-34(43)23-51-14-6-2,31-57-39(48)11-19-60-27-35(44)24-52-15-7-3)32-58-40(49)12-20-61-28-36(45)25-53-16-8-4/h5-8,33-36,42-45H,1-4,9-32H2
• InChIKey: KSTUOTIUSHOHDS-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 232.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate?

The IUPAC name of [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate (CID 146252012) is [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate.

What is the SMILES notation for [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate?

The canonical SMILES for [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate is C=CCOCC(O)COCCC(=O)OCC(COC(=O)CCSCC(O)COCC=C)(COC(=O)CCSCC(O)COCC=C)COC(=O)CCSCC(O)COCC=C.

What is the InChIKey of [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate?

The InChIKey is KSTUOTIUSHOHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O17S3/c1-5-13-50-21-33(42)22-54-17-9-37(46)55-29-41(30-56-38(47)10-18-59-26-34(43)23-51-14-6-2,31-57-39(48)11-19-60-27-35(44)24-52-15-7-3)32-58-40(49)12-20-61-28-36(45)25-53-16-8-4/h5-8,33-36,42-45H,1-4,9-32H2.

What are the key properties of [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate?

[3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate has a molecular weight of 929.18 g/mol, XLogP of 2.18, 44 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate is sourced from PubChem (CID 146252012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).