7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid

C22H28F4O5S — CID 54384992

IUPAC7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)[C@@H]1CCC(O)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H28F4O5S/c23-15-9-16(24)21(26)22(20(15)25)32-11-12(27)7-8-14-13(17(28)10-18(14)29)5-3-1-2-4-6-19(30)31/h9,12-14,18,27,29H,1-8,10-11H2,(H,30,31)/t12?,13?,14-,18?/m1/s1
InChIKeyVCOXIIJHEDDGCW-QQJWGNSGSA-N
MW480.52 g/mol
LogP4.47
Rot. Bonds13

About 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid

7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 54384992) has the molecular formula C22H28F4O5S and a molecular weight of 480.52 g/mol. Its IUPAC name is 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID54384992
Molecular FormulaC22H28F4O5S
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)[C@@H]1CCC(O)CSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H28F4O5S/c23-15-9-16(24)21(26)22(20(15)25)32-11-12(27)7-8-14-13(17(28)10-18(14)29)5-3-1-2-4-6-19(30)31/h9,12-14,18,27,29H,1-8,10-11H2,(H,30,31)/t12?,13?,14-,18?/m1/s1
InChIKeyVCOXIIJHEDDGCW-QQJWGNSGSA-N
XLogP4.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic 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 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid (CID 54384992) is 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CC(O)[C@@H]1CCC(O)CSc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is VCOXIIJHEDDGCW-QQJWGNSGSA-N. The full InChI is InChI=1S/C22H28F4O5S/c23-15-9-16(24)21(26)22(20(15)25)32-11-12(27)7-8-14-13(17(28)10-18(14)29)5-3-1-2-4-6-19(30)31/h9,12-14,18,27,29H,1-8,10-11H2,(H,30,31)/t12?,13?,14-,18?/m1/s1.
What are the key properties of 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid?
7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 480.52 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-hydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54384992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).