methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate

C11H14O5 — CID 145375803

IUPACmethyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C11H14O5/c1-15-10(13)5-3-2-4-9-8(12)6-7-11(14)16-9/h3,5-7,9,11,14H,2,4H2,1H3/b5-3+/t9-,11?/m0/s1
InChIKeyAYGUQFOOXCBPLX-CNMWQUHISA-N
MW226.23 g/mol
LogP0.34
Rot. Bonds4

About methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate

methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate (PubChem CID 145375803) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate
PubChem CID145375803
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C11H14O5/c1-15-10(13)5-3-2-4-9-8(12)6-7-11(14)16-9/h3,5-7,9,11,14H,2,4H2,1H3/b5-3+/t9-,11?/m0/s1
InChIKeyAYGUQFOOXCBPLX-CNMWQUHISA-N
XLogP0.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-6-hydroxy-2H-pyran-3(6H)-one
CID 337011
6-Hydroxy-2-methyl-2H-pyran-3(6H)-one
CID 13011787
2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
ethyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)acetate
CID 14358753
6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
L-aculose
CID 71407800
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-hydroxy-4,6-dimethyl-2H-pyran-5-one
CID 135035537
Ctk0I7202
CID 11029859
(6S)-6-ethyl-2-hydroxy-2H-pyran-5-one
CID 13011778
(6S)-2-hydroxy-6-methyl-2H-pyran-5-one
CID 13011788
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate (CID 145375803) is methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate is COC(=O)/C=C/CC[C@@H]1OC(O)C=CC1=O.
What is the InChIKey of methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate?
The InChIKey is AYGUQFOOXCBPLX-CNMWQUHISA-N. The full InChI is InChI=1S/C11H14O5/c1-15-10(13)5-3-2-4-9-8(12)6-7-11(14)16-9/h3,5-7,9,11,14H,2,4H2,1H3/b5-3+/t9-,11?/m0/s1.
What are the key properties of methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate?
methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoate is sourced from PubChem (CID 145375803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).