formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C28H33ClO6S — CID 59738207

About formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 59738207) has the molecular formula C28H33ClO6S and a molecular weight of 533.09 g/mol. Its IUPAC name is formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
• PubChem CID: 59738207
• Molecular Formula: C28H33ClO6S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.17
• IUPAC Name: formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
• SMILES: CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)OC=O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O
• InChI: InChI=1S/C28H33ClO6S/c1-28(2)26(33)19(9-5-3-4-6-12-24(32)35-17-30)20(27(28)34)15-13-18(31)14-16-23-25(29)21-10-7-8-11-22(21)36-23/h3,5,7-8,10-11,13,15,17-20,27,31,34H,4,6,9,12,14,16H2,1-2H3/b5-3-,15-13+/t18?,19-,20-,27+/m1/s1
• InChIKey: CBBYARCPSOORQM-MEKUEWHUSA-N
• XLogP: 5.42
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	5.42
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,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

The IUPAC name of formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 59738207) is formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)OC=O)[C@@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)[C@@H]1O.

What is the InChIKey of formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

The InChIKey is CBBYARCPSOORQM-MEKUEWHUSA-N. The full InChI is InChI=1S/C28H33ClO6S/c1-28(2)26(33)19(9-5-3-4-6-12-24(32)35-17-30)20(27(28)34)15-13-18(31)14-16-23-25(29)21-10-7-8-11-22(21)36-23/h3,5,7-8,10-11,13,15,17-20,27,31,34H,4,6,9,12,14,16H2,1-2H3/b5-3-,15-13+/t18?,19-,20-,27+/m1/s1.

What are the key properties of formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 533.09 g/mol, XLogP of 5.42, 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,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59738207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).