bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)

C66H136O18 — CID 122129470

About bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)

bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid) (PubChem CID 122129470) has the molecular formula C66H136O18 and a molecular weight of 1217.80 g/mol. Its IUPAC name is bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid).

Molecular Properties

• Compound Name: bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
• PubChem CID: 122129470
• Molecular Formula: C66H136O18
• Molecular Weight: 1217.80 g/mol
• Exact Mass: 1216.97
• IUPAC Name: bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
• SMILES: CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/3C18H36O2.2C6H14O6/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*17H,3-16H2,1-2H3,(H,19,20);2*3-12H,1-2H2/t;;;2*3-,4+,5-,6-/m...11/s1
• InChIKey: CEFRQSKBOFKXAN-RKAXZRKWSA-N
• XLogP: 11.39
• TPSA: 354.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 55
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.80
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)?

The IUPAC name of bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid) (CID 122129470) is bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid).

What is the SMILES notation for bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)?

The canonical SMILES for bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid) is CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)?

The InChIKey is CEFRQSKBOFKXAN-RKAXZRKWSA-N. The full InChI is InChI=1S/3C18H36O2.2C6H14O6/c3*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*17H,3-16H2,1-2H3,(H,19,20);2*3-12H,1-2H2/t;;;2*3-,4+,5-,6-/m...11/s1.

What are the key properties of bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)?

bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid) has a molecular weight of 1217.80 g/mol, XLogP of 11.39, 55 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid) is sourced from PubChem (CID 122129470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).