(2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one

C37H66O8 — CID 163012419

About (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one

(2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 163012419) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 163012419
• Molecular Formula: C37H66O8
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.48
• IUPAC Name: (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCC[C@H](O)CCC[C@H](O)[C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@H](O)CCCCCCCCC[C@H](O)CCC3=C[C@@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O8/c1-3-4-5-11-15-29(38)17-14-19-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)18-13-10-8-6-7-9-12-16-30(39)21-20-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30+,31-,32+,33+,34+,35-,36-/m1/s1
• InChIKey: TWTBOPCYWWNZHH-WWNJAUIUSA-N
• XLogP: 6.83
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• 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	6.83
H-Bond Donors ≤ 5	4
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 (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one (CID 163012419) is (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCC[C@H](O)CCC[C@H](O)[C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@H](O)CCCCCCCCC[C@H](O)CCC3=C[C@@H](C)OC3=O)O2)O1.

What is the InChIKey of (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

The InChIKey is TWTBOPCYWWNZHH-WWNJAUIUSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-11-15-29(38)17-14-19-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)18-13-10-8-6-7-9-12-16-30(39)21-20-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30+,31-,32+,33+,34+,35-,36-/m1/s1.

What are the key properties of (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 638.93 g/mol, XLogP of 6.83, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3S,13R)-13-[(2S,5R)-5-[(2R,5S)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-3,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 163012419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).