methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

C27H32O5S — CID 19897130

IUPACmethyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(Sc2ccccc2)=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C27H32O5S/c1-32-25(30)15-7-3-6-14-23(29)26-20(16-17-22(28)19-10-8-9-11-19)18-24(27(26)31)33-21-12-4-2-5-13-21/h2,4-5,12-13,16-20,22-23,26,28-29H,3,7-11,15H2,1H3/b17-16+
InChIKeyAMNJQXFOXUTJMS-WUKNDPDISA-N
MW468.62 g/mol
LogP4.29
Rot. Bonds9

About methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (PubChem CID 19897130) has the molecular formula C27H32O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
PubChem CID19897130
Molecular FormulaC27H32O5S
Molecular Weight468.62 g/mol
Exact Mass468.20
IUPAC Namemethyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(Sc2ccccc2)=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C27H32O5S/c1-32-25(30)15-7-3-6-14-23(29)26-20(16-17-22(28)19-10-8-9-11-19)18-24(27(26)31)33-21-12-4-2-5-13-21/h2,4-5,12-13,16-20,22-23,26,28-29H,3,7-11,15H2,1H3/b17-16+
InChIKeyAMNJQXFOXUTJMS-WUKNDPDISA-N
XLogP4.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The IUPAC name of methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (CID 19897130) is methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The canonical SMILES for methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is COC(=O)CCCC#CC(O)C1C(=O)C(Sc2ccccc2)=CC1/C=C/C(O)C1CCCC1.
What is the InChIKey of methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The InChIKey is AMNJQXFOXUTJMS-WUKNDPDISA-N. The full InChI is InChI=1S/C27H32O5S/c1-32-25(30)15-7-3-6-14-23(29)26-20(16-17-22(28)19-10-8-9-11-19)18-24(27(26)31)33-21-12-4-2-5-13-21/h2,4-5,12-13,16-20,22-23,26,28-29H,3,7-11,15H2,1H3/b17-16+.
What are the key properties of methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate has a molecular weight of 468.62 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 19897130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).