5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C21H31ClO5S — CID 143879871

About 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 143879871) has the molecular formula C21H31ClO5S and a molecular weight of 430.99 g/mol. Its IUPAC name is 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 143879871
• Molecular Formula: C21H31ClO5S
• Molecular Weight: 430.99 g/mol
• Exact Mass: 430.16
• IUPAC Name: 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: CC(O)CCC[C@H](O)/C=C/C1[C@@H](CCCc2ccc(C(=O)O)s2)C(Cl)C[C@H]1O
• InChI: InChI=1S/C21H31ClO5S/c1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/b10-8+/t13?,14-,16+,17?,18?,19+/m0/s1
• InChIKey: VXSRPAQNHPYETH-MJCMXRGSSA-N
• XLogP: 3.84
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.99
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 143879871) is 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is CC(O)CCC[C@H](O)/C=C/C1[C@@H](CCCc2ccc(C(=O)O)s2)C(Cl)C[C@H]1O.

What is the InChIKey of 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is VXSRPAQNHPYETH-MJCMXRGSSA-N. The full InChI is InChI=1S/C21H31ClO5S/c1-13(23)4-2-5-14(24)8-10-17-16(18(22)12-19(17)25)7-3-6-15-9-11-20(28-15)21(26)27/h8-11,13-14,16-19,23-25H,2-7,12H2,1H3,(H,26,27)/b10-8+/t13?,14-,16+,17?,18?,19+/m0/s1.

What are the key properties of 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 430.99 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143879871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).