(2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one

C35H60Cl2O4 — CID 44566874

About (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one (PubChem CID 44566874) has the molecular formula C35H60Cl2O4 and a molecular weight of 615.77 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
• PubChem CID: 44566874
• Molecular Formula: C35H60Cl2O4
• Molecular Weight: 615.77 g/mol
• Exact Mass: 614.39
• IUPAC Name: (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCCCCC(Cl)[C@@H]1CC[C@H]([C@@H]2CC[C@@H](CCCCC[C@H](Cl)CC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C35H60Cl2O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-14-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34H,3-24,26H2,1-2H3/t27-,29-,30+,31?,32-,33-,34+/m0/s1
• InChIKey: ROKGRZFPUBHZGI-FZGQVDKLSA-N
• XLogP: 10.60
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one (CID 44566874) is (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCC(Cl)[C@@H]1CC[C@H]([C@@H]2CC[C@@H](CCCCC[C@H](Cl)CC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one?

The InChIKey is ROKGRZFPUBHZGI-FZGQVDKLSA-N. The full InChI is InChI=1S/C35H60Cl2O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-14-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34H,3-24,26H2,1-2H3/t27-,29-,30+,31?,32-,33-,34+/m0/s1.

What are the key properties of (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one has a molecular weight of 615.77 g/mol, XLogP of 10.60, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44566874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).