5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C22H33ClO5S — CID 118036749

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 118036749) has the molecular formula C22H33ClO5S and a molecular weight of 445.02 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 118036749
• Molecular Formula: C22H33ClO5S
• Molecular Weight: 445.02 g/mol
• Exact Mass: 444.17
• IUPAC Name: 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: C[C@@H](O)CCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1O
• InChI: InChI=1S/C22H33ClO5S/c1-14(24)5-2-3-6-15(25)9-11-18-17(19(23)13-20(18)26)8-4-7-16-10-12-21(29-16)22(27)28/h9-12,14-15,17-20,24-26H,2-8,13H2,1H3,(H,27,28)/b11-9+/t14-,15+,17-,18-,19-,20-/m1/s1
• InChIKey: GFCVFAVWEISSEH-PNWHWVHWSA-N
• XLogP: 4.23
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.02
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 118036749) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is C[C@@H](O)CCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1O.

What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is GFCVFAVWEISSEH-PNWHWVHWSA-N. The full InChI is InChI=1S/C22H33ClO5S/c1-14(24)5-2-3-6-15(25)9-11-18-17(19(23)13-20(18)26)8-4-7-16-10-12-21(29-16)22(27)28/h9-12,14-15,17-20,24-26H,2-8,13H2,1H3,(H,27,28)/b11-9+/t14-,15+,17-,18-,19-,20-/m1/s1.

What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 445.02 g/mol, XLogP of 4.23, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118036749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).