(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid

C22H35FO6 — CID 70524787

IUPAC(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
SMILESCCCCC(F)C/C=C(/O)[C@](C(=O)O)(C1CCCC1)[C@H](O)C/C=C\CC(=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/h7-8,15-18,24-25H,3-6,9-14H2,1-2H3,(H,27,28)/b8-7-,19-15+/t17?,18-,22+/m1/s1
InChIKeyDAIIBNKNBXBSEC-PHUNVMFDSA-N
MW414.51 g/mol
LogP4.48
Rot. Bonds13

About (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid

(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid (PubChem CID 70524787) has the molecular formula C22H35FO6 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
PubChem CID70524787
Molecular FormulaC22H35FO6
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
SMILESCCCCC(F)C/C=C(/O)[C@](C(=O)O)(C1CCCC1)[C@H](O)C/C=C\CC(=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/h7-8,15-18,24-25H,3-6,9-14H2,1-2H3,(H,27,28)/b8-7-,19-15+/t17?,18-,22+/m1/s1
InChIKeyDAIIBNKNBXBSEC-PHUNVMFDSA-N
XLogP4.48
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
The IUPAC name of (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid (CID 70524787) is (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid.
What is the SMILES notation for (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
The canonical SMILES for (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid is CCCCC(F)C/C=C(/O)[C@](C(=O)O)(C1CCCC1)[C@H](O)C/C=C\CC(=O)OC.
What is the InChIKey of (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
The InChIKey is DAIIBNKNBXBSEC-PHUNVMFDSA-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/h7-8,15-18,24-25H,3-6,9-14H2,1-2H3,(H,27,28)/b8-7-,19-15+/t17?,18-,22+/m1/s1.
What are the key properties of (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid is sourced from PubChem (CID 70524787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).