7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid

C25H33ClO4S — CID 68879627

About 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid

7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid (PubChem CID 68879627) has the molecular formula C25H33ClO4S and a molecular weight of 465.06 g/mol. Its IUPAC name is 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid
• PubChem CID: 68879627
• Molecular Formula: C25H33ClO4S
• Molecular Weight: 465.06 g/mol
• Exact Mass: 464.18
• IUPAC Name: 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CCC1=C(C=CCC(O)C2(Cc3ccc(Cl)s3)CCC2)[C@H](O)CC1
• InChI: InChI=1S/C25H33ClO4S/c26-23-14-12-19(31-23)17-25(15-6-16-25)22(28)9-5-8-20-18(11-13-21(20)27)7-3-1-2-4-10-24(29)30/h1,3,5,8,12,14,21-22,27-28H,2,4,6-7,9-11,13,15-17H2,(H,29,30)/t21-,22?/m1/s1
• InChIKey: HBCSHLUQOYHQOK-ZMFCMNQTSA-N
• XLogP: 6.07
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.06
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid?

The IUPAC name of 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid (CID 68879627) is 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid.

What is the SMILES notation for 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid?

The canonical SMILES for 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(C=CCC(O)C2(Cc3ccc(Cl)s3)CCC2)[C@H](O)CC1.

What is the InChIKey of 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid?

The InChIKey is HBCSHLUQOYHQOK-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H33ClO4S/c26-23-14-12-19(31-23)17-25(15-6-16-25)22(28)9-5-8-20-18(11-13-21(20)27)7-3-1-2-4-10-24(29)30/h1,3,5,8,12,14,21-22,27-28H,2,4,6-7,9-11,13,15-17H2,(H,29,30)/t21-,22?/m1/s1.

What are the key properties of 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid?

7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 465.06 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxycyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 68879627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).