(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one

C42H80O6 — CID 162349765

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one (PubChem CID 162349765) has the molecular formula C42H80O6 and a molecular weight of 681.10 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one
• PubChem CID: 162349765
• Molecular Formula: C42H80O6
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.60
• IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one
• SMILES: CCCCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
• InChI: InChI=1S/C42H80O6/c1-6-11-16-21-22-23-24-27-32-41(30-25-17-12-7-2,31-26-18-13-8-3)42(33-28-19-14-9-4,34-29-20-15-10-5)48-39-37(45)40(46)47-38(39)36(44)35-43/h36,38,43-45H,6-35H2,1-5H3/t36-,38+/m0/s1
• InChIKey: AIJOMUIHRWADGW-KLESUSOLSA-N
• XLogP: 12.19
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.10
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	3
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 (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one?

The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one (CID 162349765) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one.

What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one?

The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one is CCCCCCCCCCC(CCCCCC)(CCCCCC)C(CCCCCC)(CCCCCC)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.

What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one?

The InChIKey is AIJOMUIHRWADGW-KLESUSOLSA-N. The full InChI is InChI=1S/C42H80O6/c1-6-11-16-21-22-23-24-27-32-41(30-25-17-12-7-2,31-26-18-13-8-3)42(33-28-19-14-9-4,34-29-20-15-10-5)48-39-37(45)40(46)47-38(39)36(44)35-43/h36,38,43-45H,6-35H2,1-5H3/t36-,38+/m0/s1.

What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one?

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one has a molecular weight of 681.10 g/mol, XLogP of 12.19, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(7,8,8-trihexyloctadecan-7-yloxy)-2H-furan-5-one is sourced from PubChem (CID 162349765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).