methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C23H35ClO5S — CID 118048192

About methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118048192) has the molecular formula C23H35ClO5S and a molecular weight of 459.05 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 118048192
• Molecular Formula: C23H35ClO5S
• Molecular Weight: 459.05 g/mol
• Exact Mass: 458.19
• IUPAC Name: methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCCC[C@@H](C)O)[C@H](O)C[C@H]2Cl)s1
• InChI: InChI=1S/C23H35ClO5S/c1-15(25)6-3-4-7-16(26)10-12-19-18(20(24)14-21(19)27)9-5-8-17-11-13-22(30-17)23(28)29-2/h10-13,15-16,18-21,25-27H,3-9,14H2,1-2H3/b12-10+/t15-,16+,18-,19-,20-,21-/m1/s1
• InChIKey: DPNZZGQSRLYWRK-DUBYCTGZSA-N
• XLogP: 4.32
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.05
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
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,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118048192) is methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCCC[C@@H](C)O)[C@H](O)C[C@H]2Cl)s1.

What is the InChIKey of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is DPNZZGQSRLYWRK-DUBYCTGZSA-N. The full InChI is InChI=1S/C23H35ClO5S/c1-15(25)6-3-4-7-16(26)10-12-19-18(20(24)14-21(19)27)9-5-8-17-11-13-22(30-17)23(28)29-2/h10-13,15-16,18-21,25-27H,3-9,14H2,1-2H3/b12-10+/t15-,16+,18-,19-,20-,21-/m1/s1.

What are the key properties of methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 459.05 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118048192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).