5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid

C24H42O4 — CID 57316596

About 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid

5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (PubChem CID 57316596) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

Molecular Properties

• Compound Name: 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
• PubChem CID: 57316596
• Molecular Formula: C24H42O4
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.31
• IUPAC Name: 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
• SMILES: CCCCC(C)(C)[C@H](C)C=C[C@H]1[C@H]2C[C@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C
• InChI: InChI=1S/C24H42O4/c1-6-7-14-24(4,5)18(3)12-13-20-17(2)15-22-21(20)16-19(27-22)10-8-9-11-23(25)28-26/h12-13,17-22,26H,6-11,14-16H2,1-5H3/t17-,18-,19+,20-,21-,22+/m1/s1
• InChIKey: SXCUJUWBMGQRGO-MCSHHISBSA-N
• XLogP: 6.40
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?

The IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (CID 57316596) is 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

What is the SMILES notation for 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?

The canonical SMILES for 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is CCCCC(C)(C)[C@H](C)C=C[C@H]1[C@H]2C[C@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C.

What is the InChIKey of 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?

The InChIKey is SXCUJUWBMGQRGO-MCSHHISBSA-N. The full InChI is InChI=1S/C24H42O4/c1-6-7-14-24(4,5)18(3)12-13-20-17(2)15-22-21(20)16-19(27-22)10-8-9-11-23(25)28-26/h12-13,17-22,26H,6-11,14-16H2,1-5H3/t17-,18-,19+,20-,21-,22+/m1/s1.

What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?

5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid has a molecular weight of 394.60 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is sourced from PubChem (CID 57316596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).