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

C23H37FO6 — CID 57018477

IUPAC5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
SMILESCCCC[C@@H](F)[C@H](C)C=C[C@H]1[C@H]2C[C@@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-9-20(24)15(2)11-12-17-18-13-16(8-6-7-10-22(25)30-27)29-21(18)14-19(17)23(26)28-3/h11-12,15-21,27H,4-10,13-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1
InChIKeyIKUGIQMFDRNSQN-UOZQCWKMSA-N
MW428.54 g/mol
LogP4.87
Rot. Bonds12

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

5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (PubChem CID 57018477) has the molecular formula C23H37FO6 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

Molecular Properties

Compound Name5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
PubChem CID57018477
Molecular FormulaC23H37FO6
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
SMILESCCCC[C@@H](F)[C@H](C)C=C[C@H]1[C@H]2C[C@@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-9-20(24)15(2)11-12-17-18-13-16(8-6-7-10-22(25)30-27)29-21(18)14-19(17)23(26)28-3/h11-12,15-21,27H,4-10,13-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1
InChIKeyIKUGIQMFDRNSQN-UOZQCWKMSA-N
XLogP4.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid with MolForge

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Related Compounds

methyl (2R,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-2-[(1R)-1-iodo-5-methoxy-5-oxopentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
CID 22813260
(2R,3aR,4S,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 22813261
(2S,3aR,4R,5R,6aS)-2-(4-carboxybutyl)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 22813265
5-[(2S,3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
CID 22813267
(2R,3aR,4R,5R,6aS)-2-[(1R)-4-carboxy-1-iodobutyl]-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 22813274
(2S,3aR,4R,5R,6aS)-2-[(1S)-4-carboxy-1-iodobutyl]-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 22813284
[5S,6S,8R,9S,11R,12S,15R,16R]-methyl 5-iodo-6,9-epoxy-11-carbomethoxy-16-fluoro-15-hydroxyprost-(13E)-enoate
CID 22813287
[6R,8R,9S,11R,12S,15R,16R]-Methyl 6,9-epoxy-11-carbomethoxy-16-fluoro-15-hydroxyprost-(13E)-enoate
CID 22813294
[6R,8R,9S,12S,15R,16R]-methyl 6,9-epoxy-11-carboxy-16-fluoro-15-hydroxyprost-(13E)-enoate
CID 22813298
[6S,8R,11R,12S,15R]-6,9-epoxy-11-carboxy-16-fluoro-15-hydroxyprost-(13E)-enoic acid
CID 22813299
(2S,3aR,4S,5R,6aS)-2-(4-carboxybutyl)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 22813300
5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22813301

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The IUPAC name of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (CID 57018477) is 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.
What is the SMILES notation for 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The canonical SMILES for 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is CCCC[C@@H](F)[C@H](C)C=C[C@H]1[C@H]2C[C@@H](CCCCC(=O)OO)O[C@H]2C[C@H]1C(=O)OC.
What is the InChIKey of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The InChIKey is IKUGIQMFDRNSQN-UOZQCWKMSA-N. The full InChI is InChI=1S/C23H37FO6/c1-4-5-9-20(24)15(2)11-12-17-18-13-16(8-6-7-10-22(25)30-27)29-21(18)14-19(17)23(26)28-3/h11-12,15-21,27H,4-10,13-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1.
What are the key properties of 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid has a molecular weight of 428.54 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is sourced from PubChem (CID 57018477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).