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

C27H33ClO5S — CID 70806257

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

methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70806257) has the molecular formula C27H33ClO5S and a molecular weight of 505.08 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 70806257
• Molecular Formula: C27H33ClO5S
• Molecular Weight: 505.08 g/mol
• Exact Mass: 504.17
• IUPAC Name: methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](CO)C1/C=C/C(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C27H33ClO5S/c1-33-26(32)11-5-3-2-4-8-21-20(18(17-29)16-23(21)31)14-12-19(30)13-15-25-27(28)22-9-6-7-10-24(22)34-25/h2,4,6-7,9-10,12,14,18-21,29-30H,3,5,8,11,13,15-17H2,1H3/b4-2-,14-12+/t18-,19?,20?,21+/m0/s1
• InChIKey: XOKZYUCALFOVPX-UDIYTTIQSA-N
• XLogP: 5.51
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.08
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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 methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate (CID 70806257) is methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](CO)C1/C=C/C(O)CCc1sc2ccccc2c1Cl.

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

The InChIKey is XOKZYUCALFOVPX-UDIYTTIQSA-N. The full InChI is InChI=1S/C27H33ClO5S/c1-33-26(32)11-5-3-2-4-8-21-20(18(17-29)16-23(21)31)14-12-19(30)13-15-25-27(28)22-9-6-7-10-24(22)34-25/h2,4,6-7,9-10,12,14,18-21,29-30H,3,5,8,11,13,15-17H2,1H3/b4-2-,14-12+/t18-,19?,20?,21+/m0/s1.

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

methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 505.08 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70806257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).