(2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one

C27H47ClO6 — CID 18600175

About (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one

(2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one (PubChem CID 18600175) has the molecular formula C27H47ClO6 and a molecular weight of 503.12 g/mol. Its IUPAC name is (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
• PubChem CID: 18600175
• Molecular Formula: C27H47ClO6
• Molecular Weight: 503.12 g/mol
• Exact Mass: 502.31
• IUPAC Name: (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
• SMILES: CCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H]1COC(C)(CCl)O1
• InChI: InChI=1S/C27H47ClO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-25-23(29)26(30)33-24(25)22-20-32-27(2,21-28)34-22/h22,24,29H,3-21H2,1-2H3/t22-,24+,27?/m0/s1
• InChIKey: OBVAYBBJQXQZAX-KRDULZAISA-N
• XLogP: 7.33
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.12
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one?

The IUPAC name of (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one (CID 18600175) is (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one.

What is the SMILES notation for (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one?

The canonical SMILES for (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one is CCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H]1COC(C)(CCl)O1.

What is the InChIKey of (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one?

The InChIKey is OBVAYBBJQXQZAX-KRDULZAISA-N. The full InChI is InChI=1S/C27H47ClO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-25-23(29)26(30)33-24(25)22-20-32-27(2,21-28)34-22/h22,24,29H,3-21H2,1-2H3/t22-,24+,27?/m0/s1.

What are the key properties of (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one?

(2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one has a molecular weight of 503.12 g/mol, XLogP of 7.33, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one is sourced from PubChem (CID 18600175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).