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

C23H37FO6 — CID 57143621

IUPAC5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
SMILESCCCCC(F)CC=C[C@H]1[C@H]2C[C@H](CCC(C)CC(=O)OO)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-7-16(24)8-6-9-18-19-13-17(11-10-15(2)12-22(25)30-27)29-21(19)14-20(18)23(26)28-3/h6,9,15-21,27H,4-5,7-8,10-14H2,1-3H3/t15?,16?,17-,18-,19+,20+,21-/m0/s1
InChIKeyBAFRTSWSFGSIAI-LPOXCYLPSA-N
MW428.54 g/mol
LogP4.87
Rot. Bonds12

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

5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid (PubChem CID 57143621) has the molecular formula C23H37FO6 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
PubChem CID57143621
Molecular FormulaC23H37FO6
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid
SMILESCCCCC(F)CC=C[C@H]1[C@H]2C[C@H](CCC(C)CC(=O)OO)O[C@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C23H37FO6/c1-4-5-7-16(24)8-6-9-18-19-13-17(11-10-15(2)12-22(25)30-27)29-21(19)14-20(18)23(26)28-3/h6,9,15-21,27H,4-5,7-8,10-14H2,1-3H3/t15?,16?,17-,18-,19+,20+,21-/m0/s1
InChIKeyBAFRTSWSFGSIAI-LPOXCYLPSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic 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-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?
The IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid (CID 57143621) is 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid.
What is the SMILES notation for 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?
The canonical SMILES for 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid is CCCCC(F)CC=C[C@H]1[C@H]2C[C@H](CCC(C)CC(=O)OO)O[C@H]2C[C@H]1C(=O)OC.
What is the InChIKey of 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?
The InChIKey is BAFRTSWSFGSIAI-LPOXCYLPSA-N. The full InChI is InChI=1S/C23H37FO6/c1-4-5-7-16(24)8-6-9-18-19-13-17(11-10-15(2)12-22(25)30-27)29-21(19)14-20(18)23(26)28-3/h6,9,15-21,27H,4-5,7-8,10-14H2,1-3H3/t15?,16?,17-,18-,19+,20+,21-/m0/s1.
What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid?
5-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic 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-[(2S,3aR,4S,5R,6aS)-4-(4-fluorooct-1-enyl)-5-methoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-3-methylpentaneperoxoic acid is sourced from PubChem (CID 57143621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).