(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid

C22H35FO6 — CID 57085883

IUPAC(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid
SMILESCCCCC(F)CCC(=O)[C@H](CC=CCC(=O)OC)[C@@](O)(C(=O)O)C1CCCC1
InChIInChI=1S/C22H35FO6/c1-3-4-11-17(23)14-15-19(24)18(12-7-8-13-20(25)29-2)22(28,21(26)27)16-9-5-6-10-16/h7-8,16-18,28H,3-6,9-15H2,1-2H3,(H,26,27)/t17?,18-,22+/m0/s1
InChIKeyIFKZAXVHOBEIAZ-RXJZEZJSSA-N
MW414.51 g/mol
LogP4.00
Rot. Bonds14

About (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid

(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid (PubChem CID 57085883) has the molecular formula C22H35FO6 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid
PubChem CID57085883
Molecular FormulaC22H35FO6
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid
SMILESCCCCC(F)CCC(=O)[C@H](CC=CCC(=O)OC)[C@@](O)(C(=O)O)C1CCCC1
InChIInChI=1S/C22H35FO6/c1-3-4-11-17(23)14-15-19(24)18(12-7-8-13-20(25)29-2)22(28,21(26)27)16-9-5-6-10-16/h7-8,16-18,28H,3-6,9-15H2,1-2H3,(H,26,27)/t17?,18-,22+/m0/s1
InChIKeyIFKZAXVHOBEIAZ-RXJZEZJSSA-N
XLogP4.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid?
The IUPAC name of (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid (CID 57085883) is (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid.
What is the SMILES notation for (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid?
The canonical SMILES for (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid is CCCCC(F)CCC(=O)[C@H](CC=CCC(=O)OC)[C@@](O)(C(=O)O)C1CCCC1.
What is the InChIKey of (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid?
The InChIKey is IFKZAXVHOBEIAZ-RXJZEZJSSA-N. The full InChI is InChI=1S/C22H35FO6/c1-3-4-11-17(23)14-15-19(24)18(12-7-8-13-20(25)29-2)22(28,21(26)27)16-9-5-6-10-16/h7-8,16-18,28H,3-6,9-15H2,1-2H3,(H,26,27)/t17?,18-,22+/m0/s1.
What are the key properties of (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid?
(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid is sourced from PubChem (CID 57085883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).