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

C35H64O6 — CID 101423931

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

(2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one (PubChem CID 101423931) has the molecular formula C35H64O6 and a molecular weight of 580.89 g/mol. Its IUPAC name is (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one
• PubChem CID: 101423931
• Molecular Formula: C35H64O6
• Molecular Weight: 580.89 g/mol
• Exact Mass: 580.47
• IUPAC Name: (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33-,34-/m0/s1
• InChIKey: PMYIQOSLQPVVAD-PLOBYEPISA-N
• XLogP: 8.09
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.89
LogP ≤ 5	8.09
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 (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one?

The IUPAC name of (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one (CID 101423931) is (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one.

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

The canonical SMILES for (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one is CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1.

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

The InChIKey is PMYIQOSLQPVVAD-PLOBYEPISA-N. The full InChI is InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33-,34-/m0/s1.

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

(2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one has a molecular weight of 580.89 g/mol, XLogP of 8.09, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one is sourced from PubChem (CID 101423931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).