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

C27H33ClO4S — CID 88563497

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

(Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal (PubChem CID 88563497) has the molecular formula C27H33ClO4S and a molecular weight of 489.08 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal.

Molecular Properties

• Compound Name: (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal
• PubChem CID: 88563497
• Molecular Formula: C27H33ClO4S
• Molecular Weight: 489.08 g/mol
• Exact Mass: 488.18
• IUPAC Name: (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal
• SMILES: CC1(C)C(=O)[C@H](C/C=C\CCCC=O)[C@@H](/C=C/[C@H](O)CCc2sc3ccccc3c2Cl)[C@@H]1O
• InChI: InChI=1S/C27H33ClO4S/c1-27(2)25(31)19(10-6-4-3-5-9-17-29)20(26(27)32)15-13-18(30)14-16-23-24(28)21-11-7-8-12-22(21)33-23/h4,6-8,11-13,15,17-20,26,30,32H,3,5,9-10,14,16H2,1-2H3/b6-4-,15-13+/t18-,19+,20+,26-/m0/s1
• InChIKey: PHOYTPLESSJEHE-UTQTVJKOSA-N
• XLogP: 5.92
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.08
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal (CID 88563497) is (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal.

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

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

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

The InChIKey is PHOYTPLESSJEHE-UTQTVJKOSA-N. The full InChI is InChI=1S/C27H33ClO4S/c1-27(2)25(31)19(10-6-4-3-5-9-17-29)20(26(27)32)15-13-18(30)14-16-23-24(28)21-11-7-8-12-22(21)33-23/h4,6-8,11-13,15,17-20,26,30,32H,3,5,9-10,14,16H2,1-2H3/b6-4-,15-13+/t18-,19+,20+,26-/m0/s1.

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

(Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal has a molecular weight of 489.08 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal is sourced from PubChem (CID 88563497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).