methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate

C25H36O2S — CID 155313850

IUPACmethyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1CCC[C@@H]1CCCc1cc2c(s1)C=CCC=C2
InChIInChI=1S/C25H36O2S/c1-27-25(26)18-8-3-2-5-11-20-13-9-14-21(20)15-10-16-23-19-22-12-6-4-7-17-24(22)28-23/h6-7,12,17,19-21H,2-5,8-11,13-16,18H2,1H3/t20-,21+/m0/s1
InChIKeyPUQHTRRCOGOCSI-LEWJYISDSA-N
MW400.63 g/mol
LogP7.43
Rot. Bonds11

About methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate

methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate (PubChem CID 155313850) has the molecular formula C25H36O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate
PubChem CID155313850
Molecular FormulaC25H36O2S
Molecular Weight400.63 g/mol
Exact Mass400.24
IUPAC Namemethyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1CCC[C@@H]1CCCc1cc2c(s1)C=CCC=C2
InChIInChI=1S/C25H36O2S/c1-27-25(26)18-8-3-2-5-11-20-13-9-14-21(20)15-10-16-23-19-22-12-6-4-7-17-24(22)28-23/h6-7,12,17,19-21H,2-5,8-11,13-16,18H2,1H3/t20-,21+/m0/s1
InChIKeyPUQHTRRCOGOCSI-LEWJYISDSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate (CID 155313850) is methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1CCC[C@@H]1CCCc1cc2c(s1)C=CCC=C2.
What is the InChIKey of methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate?
The InChIKey is PUQHTRRCOGOCSI-LEWJYISDSA-N. The full InChI is InChI=1S/C25H36O2S/c1-27-25(26)18-8-3-2-5-11-20-13-9-14-21(20)15-10-16-23-19-22-12-6-4-7-17-24(22)28-23/h6-7,12,17,19-21H,2-5,8-11,13-16,18H2,1H3/t20-,21+/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate?
methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate has a molecular weight of 400.63 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-2-[3-(6H-cyclohepta[b]thiophen-2-yl)propyl]cyclopentyl]heptanoate is sourced from PubChem (CID 155313850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).