methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate

C16H20O6 — CID 54685512

IUPACmethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
SMILESCCC(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O
InChIInChI=1S/C16H20O6/c1-4-11(17)15-12(18)9-13(22-16(15)20)10(2)7-5-6-8-14(19)21-3/h6,8-10,18H,4-5,7H2,1-3H3/b8-6+
InChIKeyKHWPXYUJFSMNCH-SOFGYWHQSA-N
MW308.33 g/mol
LogP2.55
Rot. Bonds7

About methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate

methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate (PubChem CID 54685512) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
PubChem CID54685512
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
SMILESCCC(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O
InChIInChI=1S/C16H20O6/c1-4-11(17)15-12(18)9-13(22-16(15)20)10(2)7-5-6-8-14(19)21-3/h6,8-10,18H,4-5,7H2,1-3H3/b8-6+
InChIKeyKHWPXYUJFSMNCH-SOFGYWHQSA-N
XLogP2.55
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
The IUPAC name of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate (CID 54685512) is methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate.
What is the SMILES notation for methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
The canonical SMILES for methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate is CCC(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O.
What is the InChIKey of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
The InChIKey is KHWPXYUJFSMNCH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20O6/c1-4-11(17)15-12(18)9-13(22-16(15)20)10(2)7-5-6-8-14(19)21-3/h6,8-10,18H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate is sourced from PubChem (CID 54685512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).