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

C26H31BrO6S — CID 147874450

IUPACmethyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)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)=Cc2sc(CC(C)C)cc2Br)c(=O)o1
InChIInChI=1S/C26H31BrO6S/c1-15(2)11-18-13-19(27)22(34-18)12-17(4)25(30)24-20(28)14-21(33-26(24)31)16(3)9-7-6-8-10-23(29)32-5/h6,8,12-16,28H,7,9-11H2,1-5H3/b8-6+,17-12?
InChIKeyHZGCAFXPSCEHRM-JVQRMRGBSA-N
MW551.50 g/mol
LogP6.66
Rot. Bonds11

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

methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (PubChem CID 147874450) has the molecular formula C26H31BrO6S and a molecular weight of 551.50 g/mol. Its IUPAC name is methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
PubChem CID147874450
Molecular FormulaC26H31BrO6S
Molecular Weight551.50 g/mol
Exact Mass550.10
IUPAC Namemethyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)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)=Cc2sc(CC(C)C)cc2Br)c(=O)o1
InChIInChI=1S/C26H31BrO6S/c1-15(2)11-18-13-19(27)22(34-18)12-17(4)25(30)24-20(28)14-21(33-26(24)31)16(3)9-7-6-8-10-23(29)32-5/h6,8,12-16,28H,7,9-11H2,1-5H3/b8-6+,17-12?
InChIKeyHZGCAFXPSCEHRM-JVQRMRGBSA-N
XLogP6.66
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-bromo-5-(2-methylpropyl)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-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate (CID 147874450) is methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)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-[3-bromo-5-(2-methylpropyl)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-[3-bromo-5-(2-methylpropyl)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)=Cc2sc(CC(C)C)cc2Br)c(=O)o1.
What is the InChIKey of methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
The InChIKey is HZGCAFXPSCEHRM-JVQRMRGBSA-N. The full InChI is InChI=1S/C26H31BrO6S/c1-15(2)11-18-13-19(27)22(34-18)12-17(4)25(30)24-20(28)14-21(33-26(24)31)16(3)9-7-6-8-10-23(29)32-5/h6,8,12-16,28H,7,9-11H2,1-5H3/b8-6+,17-12?.
What are the key properties of methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate?
methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate has a molecular weight of 551.50 g/mol, XLogP of 6.66, 11 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-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate is sourced from PubChem (CID 147874450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).