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

C22H36F2O4 — CID 57091355

IUPAC5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
SMILESCCCCC(F)(F)[C@H](C)C=C[C@H]1[C@H]2C[C@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H36F2O4/c1-4-5-12-22(23,24)16(3)10-11-18-15(2)13-20-19(18)14-17(27-20)8-6-7-9-21(25)28-26/h10-11,15-20,26H,4-9,12-14H2,1-3H3/t15-,16-,17+,18-,19-,20+/m1/s1
InChIKeyMFJONDZKCLCSDN-FFDFYAMSSA-N
MW402.52 g/mol
LogP6.01
Rot. Bonds11

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

5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (PubChem CID 57091355) has the molecular formula C22H36F2O4 and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
PubChem CID57091355
Molecular FormulaC22H36F2O4
Molecular Weight402.52 g/mol
Exact Mass402.26
IUPAC Name5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
SMILESCCCCC(F)(F)[C@H](C)C=C[C@H]1[C@H]2C[C@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C
InChIInChI=1S/C22H36F2O4/c1-4-5-12-22(23,24)16(3)10-11-18-15(2)13-20-19(18)14-17(27-20)8-6-7-9-21(25)28-26/h10-11,15-20,26H,4-9,12-14H2,1-3H3/t15-,16-,17+,18-,19-,20+/m1/s1
InChIKeyMFJONDZKCLCSDN-FFDFYAMSSA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-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)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (CID 57091355) is 5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-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)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-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)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is CCCCC(F)(F)[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)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The InChIKey is MFJONDZKCLCSDN-FFDFYAMSSA-N. The full InChI is InChI=1S/C22H36F2O4/c1-4-5-12-22(23,24)16(3)10-11-18-15(2)13-20-19(18)14-17(27-20)8-6-7-9-21(25)28-26/h10-11,15-20,26H,4-9,12-14H2,1-3H3/t15-,16-,17+,18-,19-,20+/m1/s1.
What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid has a molecular weight of 402.52 g/mol, XLogP of 6.01, 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)-4-[(3R)-4,4-difluoro-3-methyloct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is sourced from PubChem (CID 57091355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).