6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid

C20H31F3O4S — CID 57183331

IUPAC6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C20H31F3O4S/c1-2-3-5-8-14(24)10-11-15-17(25)13-16(20(21,22)23)19(15)28-12-7-4-6-9-18(26)27/h10-11,14-15,17,24-25H,2-9,12-13H2,1H3,(H,26,27)/t14-,15-,17+/m0/s1
InChIKeyIGHUTQLCQQVUAX-YQQAZPJKSA-N
MW424.53 g/mol
LogP5.06
Rot. Bonds13

About 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 57183331) has the molecular formula C20H31F3O4S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID57183331
Molecular FormulaC20H31F3O4S
Molecular Weight424.53 g/mol
Exact Mass424.19
IUPAC Name6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C20H31F3O4S/c1-2-3-5-8-14(24)10-11-15-17(25)13-16(20(21,22)23)19(15)28-12-7-4-6-9-18(26)27/h10-11,14-15,17,24-25H,2-9,12-13H2,1H3,(H,26,27)/t14-,15-,17+/m0/s1
InChIKeyIGHUTQLCQQVUAX-YQQAZPJKSA-N
XLogP5.06
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid (CID 57183331) is 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid is CCCCC[C@H](O)C=C[C@@H]1C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O.
What is the InChIKey of 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is IGHUTQLCQQVUAX-YQQAZPJKSA-N. The full InChI is InChI=1S/C20H31F3O4S/c1-2-3-5-8-14(24)10-11-15-17(25)13-16(20(21,22)23)19(15)28-12-7-4-6-9-18(26)27/h10-11,14-15,17,24-25H,2-9,12-13H2,1H3,(H,26,27)/t14-,15-,17+/m0/s1.
What are the key properties of 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 424.53 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 57183331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).