methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

C29H42O5S — CID 12879188

IUPACmethyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C29H42O5S/c1-4-5-6-7-13-18-25(35-23-16-11-10-12-17-23)24-20-21-26(30)29(24,28(32)34-3)22-15-9-8-14-19-27(31)33-2/h10-13,16-18,24-25H,4-9,14-15,19-22H2,1-3H3/b18-13+
InChIKeyDYECFHPJNMYJSO-QGOAFFKASA-N
MW502.72 g/mol
LogP6.94
Rot. Bonds16

About methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (PubChem CID 12879188) has the molecular formula C29H42O5S and a molecular weight of 502.72 g/mol. Its IUPAC name is methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
PubChem CID12879188
Molecular FormulaC29H42O5S
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Namemethyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C29H42O5S/c1-4-5-6-7-13-18-25(35-23-16-11-10-12-17-23)24-20-21-26(30)29(24,28(32)34-3)22-15-9-8-14-19-27(31)33-2/h10-13,16-18,24-25H,4-9,14-15,19-22H2,1-3H3/b18-13+
InChIKeyDYECFHPJNMYJSO-QGOAFFKASA-N
XLogP6.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (CID 12879188) is methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is CCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1(CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The InChIKey is DYECFHPJNMYJSO-QGOAFFKASA-N. The full InChI is InChI=1S/C29H42O5S/c1-4-5-6-7-13-18-25(35-23-16-11-10-12-17-23)24-20-21-26(30)29(24,28(32)34-3)22-15-9-8-14-19-27(31)33-2/h10-13,16-18,24-25H,4-9,14-15,19-22H2,1-3H3/b18-13+.
What are the key properties of methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate has a molecular weight of 502.72 g/mol, XLogP of 6.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-methoxy-7-oxoheptyl)-2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 12879188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).