methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate

C35H44O5S — CID 58316644

About methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 58316644) has the molecular formula C35H44O5S and a molecular weight of 576.80 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 58316644
• Molecular Formula: C35H44O5S
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.29
• IUPAC Name: methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: CCCCCC(OCc1ccc(OC)cc1)c1ccc([C@H]2[C@H](C)CC(=O)[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1
• InChI: InChI=1S/C35H44O5S/c1-5-6-7-11-32(40-23-25-12-18-28(38-3)19-13-25)26-14-16-27(17-15-26)34-24(2)22-31(36)30(34)10-8-9-29-20-21-33(41-29)35(37)39-4/h12-21,24,30,32,34H,5-11,22-23H2,1-4H3/t24-,30+,32?,34-/m1/s1
• InChIKey: VRJJJLQHSBCNML-HBOHQMDRSA-N
• XLogP: 8.71
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate (CID 58316644) is methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate is CCCCCC(OCc1ccc(OC)cc1)c1ccc([C@H]2[C@H](C)CC(=O)[C@@H]2CCCc2ccc(C(=O)OC)s2)cc1.

What is the InChIKey of methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is VRJJJLQHSBCNML-HBOHQMDRSA-N. The full InChI is InChI=1S/C35H44O5S/c1-5-6-7-11-32(40-23-25-12-18-28(38-3)19-13-25)26-14-16-27(17-15-26)34-24(2)22-31(36)30(34)10-8-9-29-20-21-33(41-29)35(37)39-4/h12-21,24,30,32,34H,5-11,22-23H2,1-4H3/t24-,30+,32?,34-/m1/s1.

What are the key properties of methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 576.80 g/mol, XLogP of 8.71, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(1R,2S,3R)-2-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-methyl-5-oxocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 58316644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).