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

C10H12O5 — CID 131964370

IUPAC(E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid
SMILESO=C(O)/C=C/CC[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C10H12O5/c11-7-5-6-10(14)15-8(7)3-1-2-4-9(12)13/h2,4-6,8,10,14H,1,3H2,(H,12,13)/b4-2+/t8-,10?/m0/s1
InChIKeyLGJHDLIBIBQQKM-VKLMMMBISA-N
MW212.20 g/mol
LogP0.25
Rot. Bonds4

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

(E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid (PubChem CID 131964370) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid
PubChem CID131964370
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid
SMILESO=C(O)/C=C/CC[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C10H12O5/c11-7-5-6-10(14)15-8(7)3-1-2-4-9(12)13/h2,4-6,8,10,14H,1,3H2,(H,12,13)/b4-2+/t8-,10?/m0/s1
InChIKeyLGJHDLIBIBQQKM-VKLMMMBISA-N
XLogP0.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid?
The IUPAC name of (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid (CID 131964370) is (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid?
The canonical SMILES for (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid is O=C(O)/C=C/CC[C@@H]1OC(O)C=CC1=O.
What is the InChIKey of (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid?
The InChIKey is LGJHDLIBIBQQKM-VKLMMMBISA-N. The full InChI is InChI=1S/C10H12O5/c11-7-5-6-10(14)15-8(7)3-1-2-4-9(12)13/h2,4-6,8,10,14H,1,3H2,(H,12,13)/b4-2+/t8-,10?/m0/s1.
What are the key properties of (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid?
(E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]pent-2-enoic acid is sourced from PubChem (CID 131964370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).