4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one

C35H64O10 — CID 102469735

About 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one

4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one (PubChem CID 102469735) has the molecular formula C35H64O10 and a molecular weight of 644.89 g/mol. Its IUPAC name is 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one
• PubChem CID: 102469735
• Molecular Formula: C35H64O10
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.45
• IUPAC Name: 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC(O)C(O)CCC(O)CC(O)C[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CCC(O)CC2=CC(C)OC2=O)O1
• InChI: InChI=1S/C35H64O10/c1-3-4-5-6-7-8-9-10-11-12-13-29(39)30(40)16-14-27(37)22-28(38)23-32(42)34-19-18-33(45-34)31(41)17-15-26(36)21-25-20-24(2)44-35(25)43/h20,24,26-34,36-42H,3-19,21-23H2,1-2H3/t24?,26?,27?,28?,29?,30?,31-,32+,33+,34+/m0/s1
• InChIKey: LHVHDMHDABWGLD-IEVBHVKKSA-N
• XLogP: 3.97
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one?

The IUPAC name of 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one (CID 102469735) is 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C(O)CCC(O)CC(O)C[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CCC(O)CC2=CC(C)OC2=O)O1.

What is the InChIKey of 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one?

The InChIKey is LHVHDMHDABWGLD-IEVBHVKKSA-N. The full InChI is InChI=1S/C35H64O10/c1-3-4-5-6-7-8-9-10-11-12-13-29(39)30(40)16-14-27(37)22-28(38)23-32(42)34-19-18-33(45-34)31(41)17-15-26(36)21-25-20-24(2)44-35(25)43/h20,24,26-34,36-42H,3-19,21-23H2,1-2H3/t24?,26?,27?,28?,29?,30?,31-,32+,33+,34+/m0/s1.

What are the key properties of 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one?

4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one has a molecular weight of 644.89 g/mol, XLogP of 3.97, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-2,5-dihydroxy-5-[(2R,5R)-5-[(1R)-1,3,5,8,9-pentahydroxyhenicosyl]oxolan-2-yl]pentyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 102469735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).