(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one

C9H12O2 — CID 72707769

IUPAC(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one
SMILESC=CC[C@H]1C=CC(=O)[C@@H](C)O1
InChIInChI=1S/C9H12O2/c1-3-4-8-5-6-9(10)7(2)11-8/h3,5-8H,1,4H2,2H3/t7-,8+/m1/s1
InChIKeyBYOUQEFKAGOBFQ-SFYZADRCSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds2

About (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one

(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one (PubChem CID 72707769) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one
PubChem CID72707769
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one
SMILESC=CC[C@H]1C=CC(=O)[C@@H](C)O1
InChIInChI=1S/C9H12O2/c1-3-4-8-5-6-9(10)7(2)11-8/h3,5-8H,1,4H2,2H3/t7-,8+/m1/s1
InChIKeyBYOUQEFKAGOBFQ-SFYZADRCSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one (CID 72707769) is (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one is C=CC[C@H]1C=CC(=O)[C@@H](C)O1.
What is the InChIKey of (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one?
The InChIKey is BYOUQEFKAGOBFQ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-8-5-6-9(10)7(2)11-8/h3,5-8H,1,4H2,2H3/t7-,8+/m1/s1.
What are the key properties of (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one?
(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one has a molecular weight of 152.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one is sourced from PubChem (CID 72707769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).