(2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

C37H66O7 — CID 10031846

About (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 10031846) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 10031846
• Molecular Formula: C37H66O7
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.48
• IUPAC Name: (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC[C@@H](O)CCC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-9-7-8-10-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1
• InChIKey: ORSYGIAIOCQPJE-LUVUIASKSA-N
• XLogP: 7.86
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (CID 10031846) is (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC[C@@H](O)CCC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

The InChIKey is ORSYGIAIOCQPJE-LUVUIASKSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-9-7-8-10-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 7.86, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).