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

C22H35FO6 — CID 57034590

IUPAC(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic 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)O
InChIInChI=1S/C22H35FO6/c1-3-4-8-19(23)14(2)10-11-16-17-12-15(7-5-6-9-21(24)29-27)28-20(17)13-18(16)22(25)26/h10-11,14-20,27H,3-9,12-13H2,1-2H3,(H,25,26)/t14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyILFQHNACUIJOTI-MCBVBLDDSA-N
MW414.51 g/mol
LogP4.78
Rot. Bonds12

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

(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (PubChem CID 57034590) has the molecular formula C22H35FO6 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
PubChem CID57034590
Molecular FormulaC22H35FO6
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic 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)O
InChIInChI=1S/C22H35FO6/c1-3-4-8-19(23)14(2)10-11-16-17-12-15(7-5-6-9-21(24)29-27)28-20(17)13-18(16)22(25)26/h10-11,14-20,27H,3-9,12-13H2,1-2H3,(H,25,26)/t14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyILFQHNACUIJOTI-MCBVBLDDSA-N
XLogP4.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(2R,3aR,4S,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 13195764
(3aS,4S,5S,6aR)-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18600706
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
[6S,8R,9S,11R,12S,15R,16R]-6,9-epoxy-11-methyl-16-fluoro-15-hydroxyprost-(13E)-enoic acid
CID 22813268
(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
methyl (5R)-5-[(2R,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]-5-iodopentanoate
CID 22813275
(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
methyl (5S)-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]-5-iodopentanoate
CID 22813288

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The IUPAC name of (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (CID 57034590) is (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid.
What is the SMILES notation for (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The canonical SMILES for (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic 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)O.
What is the InChIKey of (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The InChIKey is ILFQHNACUIJOTI-MCBVBLDDSA-N. The full InChI is InChI=1S/C22H35FO6/c1-3-4-8-19(23)14(2)10-11-16-17-12-15(7-5-6-9-21(24)29-27)28-20(17)13-18(16)22(25)26/h10-11,14-20,27H,3-9,12-13H2,1-2H3,(H,25,26)/t14-,15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
(2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4S,5R,6aS)-4-[(3R,4R)-4-fluoro-3-methyloct-1-enyl]-2-(5-hydroperoxy-5-oxopentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid is sourced from PubChem (CID 57034590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).