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

C21H33FO6 — CID 57015712

IUPAC(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
SMILESCCCCC(F)[C@H](O)C=C[C@@H]1[C@H](C(=O)O)CC2O[C@@H](CCCCC(=O)O)C[C@@H]21
InChIInChI=1S/C21H33FO6/c1-2-3-7-17(22)18(23)10-9-14-15-11-13(6-4-5-8-20(24)25)28-19(15)12-16(14)21(26)27/h9-10,13-19,23H,2-8,11-12H2,1H3,(H,24,25)(H,26,27)/t13-,14-,15+,16+,17?,18+,19?/m0/s1
InChIKeyKEMLVCFKJDKFDA-IORTXOPWSA-N
MW400.49 g/mol
LogP3.57
Rot. Bonds12

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

(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (PubChem CID 57015712) has the molecular formula C21H33FO6 and a molecular weight of 400.49 g/mol. Its IUPAC name is (2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-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,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
PubChem CID57015712
Molecular FormulaC21H33FO6
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
SMILESCCCCC(F)[C@H](O)C=C[C@@H]1[C@H](C(=O)O)CC2O[C@@H](CCCCC(=O)O)C[C@@H]21
InChIInChI=1S/C21H33FO6/c1-2-3-7-17(22)18(23)10-9-14-15-11-13(6-4-5-8-20(24)25)28-19(15)12-16(14)21(26)27/h9-10,13-19,23H,2-8,11-12H2,1H3,(H,24,25)(H,26,27)/t13-,14-,15+,16+,17?,18+,19?/m0/s1
InChIKeyKEMLVCFKJDKFDA-IORTXOPWSA-N
XLogP3.57
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-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,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid (CID 57015712) is (2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-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,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-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,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid is CCCCC(F)[C@H](O)C=C[C@@H]1[C@H](C(=O)O)CC2O[C@@H](CCCCC(=O)O)C[C@@H]21.
What is the InChIKey of (2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
The InChIKey is KEMLVCFKJDKFDA-IORTXOPWSA-N. The full InChI is InChI=1S/C21H33FO6/c1-2-3-7-17(22)18(23)10-9-14-15-11-13(6-4-5-8-20(24)25)28-19(15)12-16(14)21(26)27/h9-10,13-19,23H,2-8,11-12H2,1H3,(H,24,25)(H,26,27)/t13-,14-,15+,16+,17?,18+,19?/m0/s1.
What are the key properties of (2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid?
(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-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 400.49 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-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 57015712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).