methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate

C27H33FO6S — CID 146740413

IUPACmethyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
SMILESCOC(=O)C/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2ccc(CCCCCF)s2)c(=O)o1
InChIInChI=1S/C27H33FO6S/c1-18(10-6-4-8-12-24(30)33-3)23-17-22(29)25(27(32)34-23)26(31)19(2)16-21-14-13-20(35-21)11-7-5-9-15-28/h4,8,13-14,16-18,29H,5-7,9-12,15H2,1-3H3/b8-4+,19-16?
InChIKeyRKKNNHKPBJXFNN-UGYKEUHRSA-N
MW504.62 g/mol
LogP6.38
Rot. Bonds14

About methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate

methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (PubChem CID 146740413) has the molecular formula C27H33FO6S and a molecular weight of 504.62 g/mol. Its IUPAC name is methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
PubChem CID146740413
Molecular FormulaC27H33FO6S
Molecular Weight504.62 g/mol
Exact Mass504.20
IUPAC Namemethyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
SMILESCOC(=O)C/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2ccc(CCCCCF)s2)c(=O)o1
InChIInChI=1S/C27H33FO6S/c1-18(10-6-4-8-12-24(30)33-3)23-17-22(29)25(27(32)34-23)26(31)19(2)16-21-14-13-20(35-21)11-7-5-9-15-28/h4,8,13-14,16-18,29H,5-7,9-12,15H2,1-3H3/b8-4+,19-16?
InChIKeyRKKNNHKPBJXFNN-UGYKEUHRSA-N
XLogP6.38
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
The IUPAC name of methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CID 146740413) is methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate.
What is the SMILES notation for methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
The canonical SMILES for methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate is COC(=O)C/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2ccc(CCCCCF)s2)c(=O)o1.
What is the InChIKey of methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
The InChIKey is RKKNNHKPBJXFNN-UGYKEUHRSA-N. The full InChI is InChI=1S/C27H33FO6S/c1-18(10-6-4-8-12-24(30)33-3)23-17-22(29)25(27(32)34-23)26(31)19(2)16-21-14-13-20(35-21)11-7-5-9-15-28/h4,8,13-14,16-18,29H,5-7,9-12,15H2,1-3H3/b8-4+,19-16?.
What are the key properties of methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate has a molecular weight of 504.62 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate is sourced from PubChem (CID 146740413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).