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

C17H22O6 — CID 54690013

IUPACethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
SMILESCCOC(=O)/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C17H22O6/c1-4-12(18)16-13(19)10-14(23-17(16)21)11(3)8-6-7-9-15(20)22-5-2/h7,9-11,19H,4-6,8H2,1-3H3/b9-7+
InChIKeyARVDJMBOSJOVGB-VQHVLOKHSA-N
MW322.36 g/mol
LogP2.94
Rot. Bonds8

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

ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate (PubChem CID 54690013) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
PubChem CID54690013
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nameethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate
SMILESCCOC(=O)/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C17H22O6/c1-4-12(18)16-13(19)10-14(23-17(16)21)11(3)8-6-7-9-15(20)22-5-2/h7,9-11,19H,4-6,8H2,1-3H3/b9-7+
InChIKeyARVDJMBOSJOVGB-VQHVLOKHSA-N
XLogP2.94
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.94
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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Related Compounds

6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-propionyl-2H-pyran-2-one
CID 54684272
Italicinic acid
CID 54679381
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxo-2-butenyl)-
CID 135570617
methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
CID 135467830
5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hexanal
CID 136109045
Ascosalipyrone
CID 54687513
Phomapyrone B
CID 54676992
4-Hydroxymucidone
CID 132521547
CID 156582797
CID 156582797
(2Z)-2-[3-hydroxy-4-[(E,4R)-4-methyloct-2-enoyl]-5-oxofuran-2-ylidene]acetic acid
CID 163035135
4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one
CID 54706338

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
The IUPAC name of ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate (CID 54690013) is ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
The canonical SMILES for ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate is CCOC(=O)/C=C/CCC(C)c1cc(O)c(C(=O)CC)c(=O)o1.
What is the InChIKey of ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
The InChIKey is ARVDJMBOSJOVGB-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H22O6/c1-4-12(18)16-13(19)10-14(23-17(16)21)11(3)8-6-7-9-15(20)22-5-2/h7,9-11,19H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate?
ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hept-2-enoate is sourced from PubChem (CID 54690013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).