2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid

C38H54O7 — CID 118355049

About 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid

2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid (PubChem CID 118355049) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
• PubChem CID: 118355049
• Molecular Formula: C38H54O7
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.39
• IUPAC Name: 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
• SMILES: CCCCCCCCCCCCCCC(C[C@H](OCC)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C38H54O7/c1-3-5-6-7-8-9-10-11-12-13-14-21-26-32(37(39)40)27-33(42-4-2)34-35(43-28-30-22-17-15-18-23-30)36(38(41)45-34)44-29-31-24-19-16-20-25-31/h15-20,22-25,32-34H,3-14,21,26-29H2,1-2H3,(H,39,40)/t32?,33-,34+/m0/s1
• InChIKey: IOOARAUQBGFSRY-PRIWKQAOSA-N
• XLogP: 9.14
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?

The IUPAC name of 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid (CID 118355049) is 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid.

What is the SMILES notation for 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?

The canonical SMILES for 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid is CCCCCCCCCCCCCCC(C[C@H](OCC)[C@H]1OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1)C(=O)O.

What is the InChIKey of 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?

The InChIKey is IOOARAUQBGFSRY-PRIWKQAOSA-N. The full InChI is InChI=1S/C38H54O7/c1-3-5-6-7-8-9-10-11-12-13-14-21-26-32(37(39)40)27-33(42-4-2)34-35(43-28-30-22-17-15-18-23-30)36(38(41)45-34)44-29-31-24-19-16-20-25-31/h15-20,22-25,32-34H,3-14,21,26-29H2,1-2H3,(H,39,40)/t32?,33-,34+/m0/s1.

What are the key properties of 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid?

2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid has a molecular weight of 622.84 g/mol, XLogP of 9.14, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid is sourced from PubChem (CID 118355049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).