(2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one

C35H62O7 — CID 44559091

About (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one (PubChem CID 44559091) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 44559091
• Molecular Formula: C35H62O7
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.45
• IUPAC Name: (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCC(O)CCC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3/t26-,28?,29+,30-,31+,32-,33-,34-/m0/s1
• InChIKey: XJTBKNFACRAPEK-OGUHHNHRSA-N
• XLogP: 7.08
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one (CID 44559091) is (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one is CCCCCCC(O)CCC[C@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one?

The InChIKey is XJTBKNFACRAPEK-OGUHHNHRSA-N. The full InChI is InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3/t26-,28?,29+,30-,31+,32-,33-,34-/m0/s1.

What are the key properties of (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one has a molecular weight of 594.87 g/mol, XLogP of 7.08, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44559091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).