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

C25H30O7S — CID 157066038

IUPACmethyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
SMILESCCOCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)s1
InChIInChI=1S/C25H30O7S/c1-5-31-15-19-12-11-18(33-19)13-17(3)24(28)23-20(26)14-21(32-25(23)29)16(2)9-7-6-8-10-22(27)30-4/h6,8,11-14,16,26H,5,7,9-10,15H2,1-4H3/b8-6+,17-13?
InChIKeyABWQJKKCJBOLHZ-ZXIPTEJFSA-N
MW474.58 g/mol
LogP5.23
Rot. Bonds12

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

methyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (PubChem CID 157066038) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl (E)-7-[5-[3-[5-(ethoxymethyl)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-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
PubChem CID157066038
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Namemethyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
SMILESCCOCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)s1
InChIInChI=1S/C25H30O7S/c1-5-31-15-19-12-11-18(33-19)13-17(3)24(28)23-20(26)14-21(32-25(23)29)16(2)9-7-6-8-10-22(27)30-4/h6,8,11-14,16,26H,5,7,9-10,15H2,1-4H3/b8-6+,17-13?
InChIKeyABWQJKKCJBOLHZ-ZXIPTEJFSA-N
XLogP5.23
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(ethoxymethyl)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-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CID 157066038) is methyl (E)-7-[5-[3-[5-(ethoxymethyl)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-(ethoxymethyl)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-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate is CCOCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)s1.
What is the InChIKey of methyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
The InChIKey is ABWQJKKCJBOLHZ-ZXIPTEJFSA-N. The full InChI is InChI=1S/C25H30O7S/c1-5-31-15-19-12-11-18(33-19)13-17(3)24(28)23-20(26)14-21(32-25(23)29)16(2)9-7-6-8-10-22(27)30-4/h6,8,11-14,16,26H,5,7,9-10,15H2,1-4H3/b8-6+,17-13?.
What are the key properties of methyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
methyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate has a molecular weight of 474.58 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate is sourced from PubChem (CID 157066038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).