(2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one

C35H62O5 — CID 11376432

About (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one

(2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one (PubChem CID 11376432) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
• PubChem CID: 11376432
• Molecular Formula: C35H62O5
• Molecular Weight: 562.88 g/mol
• Exact Mass: 562.46
• IUPAC Name: (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCC/C=C/CC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C35H62O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h17,20,28-29,31-34,36-37H,3-16,18-19,21-27H2,1-2H3/b20-17+/t29-,31-,32+,33-,34+/m1/s1
• InChIKey: WOICATYVMNQYNG-VXFOWJFVSA-N
• XLogP: 8.90
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.88
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one (CID 11376432) is (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCCCCCC/C=C/CC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?

The InChIKey is WOICATYVMNQYNG-VXFOWJFVSA-N. The full InChI is InChI=1S/C35H62O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h17,20,28-29,31-34,36-37H,3-16,18-19,21-27H2,1-2H3/b20-17+/t29-,31-,32+,33-,34+/m1/s1.

What are the key properties of (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one?

(2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 562.88 g/mol, XLogP of 8.90, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(E,13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11376432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).