(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

C21H32FIO6 — CID 22813284

IUPAC(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
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H]([C@@H](I)CCCC(=O)O)O[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C21H32FIO6/c1-2-3-5-15(22)17(24)9-8-12-13-10-19(16(23)6-4-7-20(25)26)29-18(13)11-14(12)21(27)28/h8-9,12-19,24H,2-7,10-11H2,1H3,(H,25,26)(H,27,28)/b9-8+/t12-,13-,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyDTVKBOIDCWCRCU-UNHXFNRUSA-N
MW526.38 g/mol
LogP3.98
Rot. Bonds12

About (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

(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 (PubChem CID 22813284) has the molecular formula C21H32FIO6 and a molecular weight of 526.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22813284
Molecular FormulaC21H32FIO6
Molecular Weight526.38 g/mol
Exact Mass526.12
IUPAC Name(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
SMILESCCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H]([C@@H](I)CCCC(=O)O)O[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C21H32FIO6/c1-2-3-5-15(22)17(24)9-8-12-13-10-19(16(23)6-4-7-20(25)26)29-18(13)11-14(12)21(27)28/h8-9,12-19,24H,2-7,10-11H2,1H3,(H,25,26)(H,27,28)/b9-8+/t12-,13-,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyDTVKBOIDCWCRCU-UNHXFNRUSA-N
XLogP3.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@H](F)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H]([C@@H](I)CCCC(=O)O)O[C@H]2C[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is DTVKBOIDCWCRCU-UNHXFNRUSA-N. The full InChI is InChI=1S/C21H32FIO6/c1-2-3-5-15(22)17(24)9-8-12-13-10-19(16(23)6-4-7-20(25)26)29-18(13)11-14(12)21(27)28/h8-9,12-19,24H,2-7,10-11H2,1H3,(H,25,26)(H,27,28)/b9-8+/t12-,13-,14-,15-,16+,17-,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.38 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22813284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).