methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

C26H34O4S — CID 25211110

IUPACmethyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc([C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H34O4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)25-19(14-16-23(25)28)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,22,25,27H,3-9,14,16H2,1-2H3/t19?,22-,25-/m0/s1
InChIKeyWJAOXKIMMSZGNH-ZJSQPSORSA-N
MW442.62 g/mol
LogP6.23
Rot. Bonds11

About methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 25211110) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID25211110
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Namemethyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc([C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H34O4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)25-19(14-16-23(25)28)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,22,25,27H,3-9,14,16H2,1-2H3/t19?,22-,25-/m0/s1
InChIKeyWJAOXKIMMSZGNH-ZJSQPSORSA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (CID 25211110) is methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc([C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is WJAOXKIMMSZGNH-ZJSQPSORSA-N. The full InChI is InChI=1S/C26H34O4S/c1-3-4-5-9-22(27)18-10-12-20(13-11-18)25-19(14-16-23(25)28)7-6-8-21-15-17-24(31-21)26(29)30-2/h10-13,15,17,19,22,25,27H,3-9,14,16H2,1-2H3/t19?,22-,25-/m0/s1.
What are the key properties of methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 442.62 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 25211110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).