[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate

C18H18O6 — CID 131964383

IUPAC[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate
SMILESCOC(=O)/C=C/CC[C@@H]1OC(OC(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C18H18O6/c1-22-16(20)10-6-5-9-15-14(19)11-12-17(23-15)24-18(21)13-7-3-2-4-8-13/h2-4,6-8,10-12,15,17H,5,9H2,1H3/b10-6+/t15-,17?/m0/s1
InChIKeyISPQKNSJZIEAKA-CFMCVEOWSA-N
MW330.34 g/mol
LogP2.20
Rot. Bonds6

About [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate

[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate (PubChem CID 131964383) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate.

Molecular Properties

Compound Name[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate
PubChem CID131964383
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate
SMILESCOC(=O)/C=C/CC[C@@H]1OC(OC(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C18H18O6/c1-22-16(20)10-6-5-9-15-14(19)11-12-17(23-15)24-18(21)13-7-3-2-4-8-13/h2-4,6-8,10-12,15,17H,5,9H2,1H3/b10-6+/t15-,17?/m0/s1
InChIKeyISPQKNSJZIEAKA-CFMCVEOWSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
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 [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate?
The IUPAC name of [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate (CID 131964383) is [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate.
What is the SMILES notation for [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate?
The canonical SMILES for [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate is COC(=O)/C=C/CC[C@@H]1OC(OC(=O)c2ccccc2)C=CC1=O.
What is the InChIKey of [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate?
The InChIKey is ISPQKNSJZIEAKA-CFMCVEOWSA-N. The full InChI is InChI=1S/C18H18O6/c1-22-16(20)10-6-5-9-15-14(19)11-12-17(23-15)24-18(21)13-7-3-2-4-8-13/h2-4,6-8,10-12,15,17H,5,9H2,1H3/b10-6+/t15-,17?/m0/s1.
What are the key properties of [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate?
[(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate has a molecular weight of 330.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[(E)-5-methoxy-5-oxopent-3-enyl]-5-oxo-2H-pyran-2-yl] benzoate is sourced from PubChem (CID 131964383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).