methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate

C27H30O5S — CID 54009994

IUPACmethyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
SMILESCOC(=O)CCCC#CC=C1C(=O)C(S(=O)c2ccccc2)=CC1C=CC(O)C1CCCC1
InChIInChI=1S/C27H30O5S/c1-32-26(29)16-8-3-2-7-15-23-21(17-18-24(28)20-11-9-10-12-20)19-25(27(23)30)33(31)22-13-5-4-6-14-22/h4-6,13-15,17-21,24,28H,3,8-12,16H2,1H3
InChIKeyKRQKGSUECAFDNI-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.26
Rot. Bonds8

About methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate

methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate (PubChem CID 54009994) has the molecular formula C27H30O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
PubChem CID54009994
Molecular FormulaC27H30O5S
Molecular Weight466.60 g/mol
Exact Mass466.18
IUPAC Namemethyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
SMILESCOC(=O)CCCC#CC=C1C(=O)C(S(=O)c2ccccc2)=CC1C=CC(O)C1CCCC1
InChIInChI=1S/C27H30O5S/c1-32-26(29)16-8-3-2-7-15-23-21(17-18-24(28)20-11-9-10-12-20)19-25(27(23)30)33(31)22-13-5-4-6-14-22/h4-6,13-15,17-21,24,28H,3,8-12,16H2,1H3
InChIKeyKRQKGSUECAFDNI-UHFFFAOYSA-N
XLogP4.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.26
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
The IUPAC name of methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate (CID 54009994) is methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate.
What is the SMILES notation for methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
The canonical SMILES for methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate is COC(=O)CCCC#CC=C1C(=O)C(S(=O)c2ccccc2)=CC1C=CC(O)C1CCCC1.
What is the InChIKey of methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
The InChIKey is KRQKGSUECAFDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5S/c1-32-26(29)16-8-3-2-7-15-23-21(17-18-24(28)20-11-9-10-12-20)19-25(27(23)30)33(31)22-13-5-4-6-14-22/h4-6,13-15,17-21,24,28H,3,8-12,16H2,1H3.
What are the key properties of methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate has a molecular weight of 466.60 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(benzenesulfinyl)-5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate is sourced from PubChem (CID 54009994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).