(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one

C11H16O3 — CID 122373937

IUPAC(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one
SMILESC=CCCC[C@@H]1OC(OC)C=CC1=O
InChIInChI=1S/C11H16O3/c1-3-4-5-6-10-9(12)7-8-11(13-2)14-10/h3,7-8,10-11H,1,4-6H2,2H3/t10-,11?/m0/s1
InChIKeyGJGBWIPTXBTYRO-VUWPPUDQSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds5

About (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one

(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one (PubChem CID 122373937) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one.

Molecular Properties

Compound Name(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one
PubChem CID122373937
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one
SMILESC=CCCC[C@@H]1OC(OC)C=CC1=O
InChIInChI=1S/C11H16O3/c1-3-4-5-6-10-9(12)7-8-11(13-2)14-10/h3,7-8,10-11H,1,4-6H2,2H3/t10-,11?/m0/s1
InChIKeyGJGBWIPTXBTYRO-VUWPPUDQSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one?
The IUPAC name of (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one (CID 122373937) is (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one.
What is the SMILES notation for (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one?
The canonical SMILES for (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one is C=CCCC[C@@H]1OC(OC)C=CC1=O.
What is the InChIKey of (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one?
The InChIKey is GJGBWIPTXBTYRO-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-10-9(12)7-8-11(13-2)14-10/h3,7-8,10-11H,1,4-6H2,2H3/t10-,11?/m0/s1.
What are the key properties of (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one?
(6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methoxy-6-pent-4-enyl-2H-pyran-5-one is sourced from PubChem (CID 122373937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).