6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid

C22H35F3O4S — CID 18395490

IUPAC6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCC[C@@H](C)CC/C=C/[C@@]1(O)C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C22H35F3O4S/c1-3-4-10-16(2)11-7-8-13-21(29)18(26)15-17(22(23,24)25)20(21)30-14-9-5-6-12-19(27)28/h8,13,16,18,26,29H,3-7,9-12,14-15H2,1-2H3,(H,27,28)/b13-8+/t16-,18-,21+/m1/s1
InChIKeyHZHNYGQIQPLFST-MQVDPDGMSA-N
MW452.58 g/mol
LogP5.84
Rot. Bonds14

About 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 18395490) has the molecular formula C22H35F3O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID18395490
Molecular FormulaC22H35F3O4S
Molecular Weight452.58 g/mol
Exact Mass452.22
IUPAC Name6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCC[C@@H](C)CC/C=C/[C@@]1(O)C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O
InChIInChI=1S/C22H35F3O4S/c1-3-4-10-16(2)11-7-8-13-21(29)18(26)15-17(22(23,24)25)20(21)30-14-9-5-6-12-19(27)28/h8,13,16,18,26,29H,3-7,9-12,14-15H2,1-2H3,(H,27,28)/b13-8+/t16-,18-,21+/m1/s1
InChIKeyHZHNYGQIQPLFST-MQVDPDGMSA-N
XLogP5.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.84
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'}

Analyze 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-methyloctadec-6-enoic acid
CID 72542931
(Z)-19-methyltricos-9-enoic acid
CID 170905210
6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
CID 18395492
4-methyloctanoic acid;nonanoic acid
CID 161166549
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(6S)-6-methyltetradecanoic acid
CID 95858653
(11S)-11-methylhexadecanoic acid
CID 162980930
(10R)-10-methylheptadecanoic acid
CID 124527302

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid (CID 18395490) is 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid is CCCC[C@@H](C)CC/C=C/[C@@]1(O)C(SCCCCCC(=O)O)=C(C(F)(F)F)C[C@H]1O.
What is the InChIKey of 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is HZHNYGQIQPLFST-MQVDPDGMSA-N. The full InChI is InChI=1S/C22H35F3O4S/c1-3-4-10-16(2)11-7-8-13-21(29)18(26)15-17(22(23,24)25)20(21)30-14-9-5-6-12-19(27)28/h8,13,16,18,26,29H,3-7,9-12,14-15H2,1-2H3,(H,27,28)/b13-8+/t16-,18-,21+/m1/s1.
What are the key properties of 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 452.58 g/mol, XLogP of 5.84, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4,5-dihydroxy-5-[(E,5R)-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 18395490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).