[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate

C15H20O4 — CID 14802849

IUPAC[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1
InChIInChI=1S/C15H20O4/c1-10-5-3-4-6-13(10)15-14(17)8-7-12(19-15)9-18-11(2)16/h5,7-8,12-13,15H,3-4,6,9H2,1-2H3/t12-,13?,15+/m0/s1
InChIKeyXKMMCWAIKADCLO-RMTCENKZSA-N
MW264.32 g/mol
LogP2.19
Rot. Bonds3

About [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate

[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 14802849) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID14802849
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1
InChIInChI=1S/C15H20O4/c1-10-5-3-4-6-13(10)15-14(17)8-7-12(19-15)9-18-11(2)16/h5,7-8,12-13,15H,3-4,6,9H2,1-2H3/t12-,13?,15+/m0/s1
InChIKeyXKMMCWAIKADCLO-RMTCENKZSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate (CID 14802849) is [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=CC(=O)[C@@H](C2CCCC=C2C)O1.
What is the InChIKey of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is XKMMCWAIKADCLO-RMTCENKZSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-5-3-4-6-13(10)15-14(17)8-7-12(19-15)9-18-11(2)16/h5,7-8,12-13,15H,3-4,6,9H2,1-2H3/t12-,13?,15+/m0/s1.
What are the key properties of [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 264.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 14802849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).