formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate

C26H29ClO6S — CID 59738201

About formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate

formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate (PubChem CID 59738201) has the molecular formula C26H29ClO6S and a molecular weight of 505.03 g/mol. Its IUPAC name is formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
• PubChem CID: 59738201
• Molecular Formula: C26H29ClO6S
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.14
• IUPAC Name: formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
• SMILES: O=COC(=O)CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C26H29ClO6S/c27-25-20-8-5-6-9-22(20)34-23(25)14-13-18(29)12-11-17-15-21(30)26(32)19(17)7-3-1-2-4-10-24(31)33-16-28/h1,3,5-6,8-9,11-12,16-19,21,29-30H,2,4,7,10,13-15H2/b3-1-,12-11+/t17-,18?,19+,21?/m0/s1
• InChIKey: AHPRKARQWQFCPA-GVCZTXPJSA-N
• XLogP: 4.79
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

The IUPAC name of formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate (CID 59738201) is formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate is O=COC(=O)CCC/C=C\C[C@H]1C(=O)C(O)C[C@@H]1/C=C/C(O)CCc1sc2ccccc2c1Cl.

What is the InChIKey of formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

The InChIKey is AHPRKARQWQFCPA-GVCZTXPJSA-N. The full InChI is InChI=1S/C26H29ClO6S/c27-25-20-8-5-6-9-22(20)34-23(25)14-13-18(29)12-11-17-15-21(30)26(32)19(17)7-3-1-2-4-10-24(31)33-16-28/h1,3,5-6,8-9,11-12,16-19,21,29-30H,2,4,7,10,13-15H2/b3-1-,12-11+/t17-,18?,19+,21?/m0/s1.

What are the key properties of formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 505.03 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59738201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).