bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)

C66H126O16 — CID 71310083

About bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)

bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid) (PubChem CID 71310083) has the molecular formula C66H126O16 and a molecular weight of 1175.72 g/mol. Its IUPAC name is bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid).

Molecular Properties

• Compound Name: bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)
• PubChem CID: 71310083
• Molecular Formula: C66H126O16
• Molecular Weight: 1175.72 g/mol
• Exact Mass: 1174.90
• IUPAC Name: bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
• InChI: InChI=1S/3C18H34O2.2C6H12O5/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(8)6-5(10)4(9)2-11-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-10H,1-2H2/b3*10-9+;;/t;;;2*3-,4+,5-,6-/m...11/s1
• InChIKey: SPFRYHCSFBFNTR-WHEUDHPSSA-N
• XLogP: 13.25
• TPSA: 292.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.72
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)?

The IUPAC name of bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid) (CID 71310083) is bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid).

What is the SMILES notation for bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)?

The canonical SMILES for bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid) is CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.

What is the InChIKey of bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)?

The InChIKey is SPFRYHCSFBFNTR-WHEUDHPSSA-N. The full InChI is InChI=1S/3C18H34O2.2C6H12O5/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(8)6-5(10)4(9)2-11-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-10H,1-2H2/b3*10-9+;;/t;;;2*3-,4+,5-,6-/m...11/s1.

What are the key properties of bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid)?

bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid) has a molecular weight of 1175.72 g/mol, XLogP of 13.25, 49 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol);tris((E)-octadec-9-enoic acid) is sourced from PubChem (CID 71310083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).