7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid

C22H29FO6S — CID 70591789

IUPAC7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid
SMILESCC(O)(COc1ccc(F)cc1)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCC=CC(=O)O
InChIInChI=1S/C22H29FO6S/c1-22(28,13-29-16-10-8-15(23)9-11-16)14-30-21-17(18(24)12-19(21)25)6-4-2-3-5-7-20(26)27/h5,7-11,17,19,21,25,28H,2-4,6,12-14H2,1H3,(H,26,27)/t17-,19?,21+,22?/m0/s1
InChIKeyJXYRGASGPGZIFW-UCBFXACNSA-N
MW440.53 g/mol
LogP3.21
Rot. Bonds12

About 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid

7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 70591789) has the molecular formula C22H29FO6S and a molecular weight of 440.53 g/mol. Its IUPAC name is 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID70591789
Molecular FormulaC22H29FO6S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC Name7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid
SMILESCC(O)(COc1ccc(F)cc1)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCC=CC(=O)O
InChIInChI=1S/C22H29FO6S/c1-22(28,13-29-16-10-8-15(23)9-11-16)14-30-21-17(18(24)12-19(21)25)6-4-2-3-5-7-20(26)27/h5,7-11,17,19,21,25,28H,2-4,6,12-14H2,1H3,(H,26,27)/t17-,19?,21+,22?/m0/s1
InChIKeyJXYRGASGPGZIFW-UCBFXACNSA-N
XLogP3.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic 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-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid (CID 70591789) is 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid is CC(O)(COc1ccc(F)cc1)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCC=CC(=O)O.
What is the InChIKey of 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is JXYRGASGPGZIFW-UCBFXACNSA-N. The full InChI is InChI=1S/C22H29FO6S/c1-22(28,13-29-16-10-8-15(23)9-11-16)14-30-21-17(18(24)12-19(21)25)6-4-2-3-5-7-20(26)27/h5,7-11,17,19,21,25,28H,2-4,6,12-14H2,1H3,(H,26,27)/t17-,19?,21+,22?/m0/s1.
What are the key properties of 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid?
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 440.53 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 70591789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).