methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate

C30H36O5S — CID 22844271

IUPACmethyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
SMILESCOC(=O)CCCC#C/C=C1\C(=O)C(S(=O)CCCc2ccccc2)=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C30H36O5S/c1-35-29(32)18-8-3-2-7-17-26-25(19-20-27(31)24-15-9-10-16-24)22-28(30(26)33)36(34)21-11-14-23-12-5-4-6-13-23/h4-6,12-13,17,19-20,22,24-25,27,31H,3,8-11,14-16,18,21H2,1H3/b20-19+,26-17-
InChIKeyYPZYUJDTOSONHS-VPEWEXLXSA-N
MW508.68 g/mol
LogP4.83
Rot. Bonds11

About methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate

methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate (PubChem CID 22844271) has the molecular formula C30H36O5S and a molecular weight of 508.68 g/mol. Its IUPAC name is methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate.

Molecular Properties

Compound Namemethyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
PubChem CID22844271
Molecular FormulaC30H36O5S
Molecular Weight508.68 g/mol
Exact Mass508.23
IUPAC Namemethyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
SMILESCOC(=O)CCCC#C/C=C1\C(=O)C(S(=O)CCCc2ccccc2)=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C30H36O5S/c1-35-29(32)18-8-3-2-7-17-26-25(19-20-27(31)24-15-9-10-16-24)22-28(30(26)33)36(34)21-11-14-23-12-5-4-6-13-23/h4-6,12-13,17,19-20,22,24-25,27,31H,3,8-11,14-16,18,21H2,1H3/b20-19+,26-17-
InChIKeyYPZYUJDTOSONHS-VPEWEXLXSA-N
XLogP4.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?
The IUPAC name of methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate (CID 22844271) is methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate.
What is the SMILES notation for methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?
The canonical SMILES for methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate is COC(=O)CCCC#C/C=C1\C(=O)C(S(=O)CCCc2ccccc2)=CC1/C=C/C(O)C1CCCC1.
What is the InChIKey of methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?
The InChIKey is YPZYUJDTOSONHS-VPEWEXLXSA-N. The full InChI is InChI=1S/C30H36O5S/c1-35-29(32)18-8-3-2-7-17-26-25(19-20-27(31)24-15-9-10-16-24)22-28(30(26)33)36(34)21-11-14-23-12-5-4-6-13-23/h4-6,12-13,17,19-20,22,24-25,27,31H,3,8-11,14-16,18,21H2,1H3/b20-19+,26-17-.
What are the key properties of methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate?
methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate has a molecular weight of 508.68 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate is sourced from PubChem (CID 22844271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).