[(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate

C29H48O9 — CID 118268489

About [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate

[(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate (PubChem CID 118268489) has the molecular formula C29H48O9 and a molecular weight of 540.69 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
• PubChem CID: 118268489
• Molecular Formula: C29H48O9
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.33
• IUPAC Name: [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(C)=O)[C@H]1OC(=O)C(OC(=O)C(C)(C)C)=C1O
• InChI: InChI=1S/C29H48O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)35-20-22(36-21(2)30)25-24(32)26(27(33)37-25)38-28(34)29(3,4)5/h22,25,32H,6-20H2,1-5H3/t22-,25+/m0/s1
• InChIKey: KDDLZEYYLWXMNJ-WIOPSUGQSA-N
• XLogP: 6.23
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?

The IUPAC name of [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate (CID 118268489) is [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate.

What is the SMILES notation for [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?

The canonical SMILES for [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(C)=O)[C@H]1OC(=O)C(OC(=O)C(C)(C)C)=C1O.

What is the InChIKey of [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?

The InChIKey is KDDLZEYYLWXMNJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H48O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)35-20-22(36-21(2)30)25-24(32)26(27(33)37-25)38-28(34)29(3,4)5/h22,25,32H,6-20H2,1-5H3/t22-,25+/m0/s1.

What are the key properties of [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate?

[(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate has a molecular weight of 540.69 g/mol, XLogP of 6.23, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate is sourced from PubChem (CID 118268489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).