5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one

C37H66O8 — CID 44584453

About 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one

5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 44584453) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

• Compound Name: 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one
• PubChem CID: 44584453
• Molecular Formula: C37H66O8
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.48
• IUPAC Name: 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one
• SMILES: CCCCC(O)CCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O2)O1
• InChI: InChI=1S/C37H66O8/c1-3-4-16-29(39)17-12-11-15-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)19-14-10-8-6-5-7-9-13-18-30-26-28(25-27(2)38)37(42)43-30/h28-36,39-41H,3-26H2,1-2H3/t28?,29?,30?,31-,32+,33-,34-,35-,36-/m1/s1
• InChIKey: VMANKXYDZTXYBD-RWIDSCNISA-N
• XLogP: 7.12
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one?

The IUPAC name of 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one (CID 44584453) is 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one.

What is the SMILES notation for 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one?

The canonical SMILES for 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCC(O)CCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3CC(CC(C)=O)C(=O)O3)O2)O1.

What is the InChIKey of 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one?

The InChIKey is VMANKXYDZTXYBD-RWIDSCNISA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-16-29(39)17-12-11-15-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)19-14-10-8-6-5-7-9-13-18-30-26-28(25-27(2)38)37(42)43-30/h28-36,39-41H,3-26H2,1-2H3/t28?,29?,30?,31-,32+,33-,34-,35-,36-/m1/s1.

What are the key properties of 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one?

5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 638.93 g/mol, XLogP of 7.12, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,7-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 44584453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).