(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C24H31ClO7 — CID 166639185

About (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 166639185) has the molecular formula C24H31ClO7 and a molecular weight of 466.96 g/mol. Its IUPAC name is (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
• PubChem CID: 166639185
• Molecular Formula: C24H31ClO7
• Molecular Weight: 466.96 g/mol
• Exact Mass: 466.18
• IUPAC Name: (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C/C[C@H]1[C@@H](/C=C/C2(COc3cccc(Cl)c3)OCCO2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C24H31ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-22,26-27H,2,4,8-9,12-13,15-16H2,(H,28,29)/b3-1+,11-10+/t19-,20+,21-,22+/m0/s1
• InChIKey: RWTBSBMVEFAIJX-NYUMAXPGSA-N
• XLogP: 3.58
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.96
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

The IUPAC name of (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 166639185) is (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

The canonical SMILES for (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/C[C@H]1[C@@H](/C=C/C2(COc3cccc(Cl)c3)OCCO2)[C@H](O)C[C@@H]1O.

What is the InChIKey of (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

The InChIKey is RWTBSBMVEFAIJX-NYUMAXPGSA-N. The full InChI is InChI=1S/C24H31ClO7/c25-17-6-5-7-18(14-17)30-16-24(31-12-13-32-24)11-10-20-19(21(26)15-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,19-22,26-27H,2,4,8-9,12-13,15-16H2,(H,28,29)/b3-1+,11-10+/t19-,20+,21-,22+/m0/s1.

What are the key properties of (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?

(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 466.96 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 166639185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).