(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one

C26H46O7 — CID 163050748

About (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one

(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one (PubChem CID 163050748) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
• PubChem CID: 163050748
• Molecular Formula: C26H46O7
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.32
• IUPAC Name: (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@H](CCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3/t18-,20+,21+,22+,23+,24+,25+/m1/s1
• InChIKey: CTUPPWQYDNGORK-AIVCMVMSSA-N
• XLogP: 3.55
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
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 (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one (CID 163050748) is (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one is CCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@H](CCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one?

The InChIKey is CTUPPWQYDNGORK-AIVCMVMSSA-N. The full InChI is InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3/t18-,20+,21+,22+,23+,24+,25+/m1/s1.

What are the key properties of (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one has a molecular weight of 470.65 g/mol, XLogP of 3.55, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 163050748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).