(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid

C22H35FO6 — CID 57001415

IUPAC(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid
SMILESCCCCC(F)CCC(=O)[C@@](C(=O)O)(C1CCCC1)[C@H](O)CC=CCC(=O)OC
InChIInChI=1S/C22H35FO6/c1-3-4-11-17(23)14-15-19(25)22(21(27)28,16-9-5-6-10-16)18(24)12-7-8-13-20(26)29-2/h7-8,16-18,24H,3-6,9-15H2,1-2H3,(H,27,28)/t17?,18-,22-/m1/s1
InChIKeyGPADQPJPLCKMKP-WMISUKIASA-N
MW414.51 g/mol
LogP4.00
Rot. Bonds14

About (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid

(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid (PubChem CID 57001415) has the molecular formula C22H35FO6 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid.

Molecular Properties

Compound Name(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid
PubChem CID57001415
Molecular FormulaC22H35FO6
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid
SMILESCCCCC(F)CCC(=O)[C@@](C(=O)O)(C1CCCC1)[C@H](O)CC=CCC(=O)OC
InChIInChI=1S/C22H35FO6/c1-3-4-11-17(23)14-15-19(25)22(21(27)28,16-9-5-6-10-16)18(24)12-7-8-13-20(26)29-2/h7-8,16-18,24H,3-6,9-15H2,1-2H3,(H,27,28)/t17?,18-,22-/m1/s1
InChIKeyGPADQPJPLCKMKP-WMISUKIASA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid?
The IUPAC name of (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid (CID 57001415) is (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid.
What is the SMILES notation for (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid?
The canonical SMILES for (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid is CCCCC(F)CCC(=O)[C@@](C(=O)O)(C1CCCC1)[C@H](O)CC=CCC(=O)OC.
What is the InChIKey of (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid?
The InChIKey is GPADQPJPLCKMKP-WMISUKIASA-N. The full InChI is InChI=1S/C22H35FO6/c1-3-4-11-17(23)14-15-19(25)22(21(27)28,16-9-5-6-10-16)18(24)12-7-8-13-20(26)29-2/h7-8,16-18,24H,3-6,9-15H2,1-2H3,(H,27,28)/t17?,18-,22-/m1/s1.
What are the key properties of (2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid?
(2R)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic 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)-2-cyclopentyl-6-fluoro-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]-3-oxodecanoic acid is sourced from PubChem (CID 57001415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).