methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

C27H41ClO5S — CID 89187627

About methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 89187627) has the molecular formula C27H41ClO5S and a molecular weight of 513.14 g/mol. Its IUPAC name is methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 89187627
• Molecular Formula: C27H41ClO5S
• Molecular Weight: 513.14 g/mol
• Exact Mass: 512.24
• IUPAC Name: methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: CCCCCC(O)/C=C/C1[C@@H](CCCc2ccc(C(=O)OC)s2)C(Cl)C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C27H41ClO5S/c1-3-4-5-9-19(29)13-15-22-21(11-8-10-20-14-16-25(34-20)27(30)31-2)23(28)18-24(22)33-26-12-6-7-17-32-26/h13-16,19,21-24,26,29H,3-12,17-18H2,1-2H3/b15-13+/t19?,21-,22?,23?,24-,26?/m1/s1
• InChIKey: NCYKCEUUBCTUBF-UQRSFICXSA-N
• XLogP: 6.51
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.14
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (CID 89187627) is methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is CCCCCC(O)/C=C/C1[C@@H](CCCc2ccc(C(=O)OC)s2)C(Cl)C[C@H]1OC1CCCCO1.

What is the InChIKey of methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is NCYKCEUUBCTUBF-UQRSFICXSA-N. The full InChI is InChI=1S/C27H41ClO5S/c1-3-4-5-9-19(29)13-15-22-21(11-8-10-20-14-16-25(34-20)27(30)31-2)23(28)18-24(22)33-26-12-6-7-17-32-26/h13-16,19,21-24,26,29H,3-12,17-18H2,1-2H3/b15-13+/t19?,21-,22?,23?,24-,26?/m1/s1.

What are the key properties of methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 513.14 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 89187627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).