1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one

C15H18O2 — CID 102335441

IUPAC1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one
SMILESCC(=O)C[C@H]1C=CC[C@@H](c2ccc(C)cc2)O1
InChIInChI=1S/C15H18O2/c1-11-6-8-13(9-7-11)15-5-3-4-14(17-15)10-12(2)16/h3-4,6-9,14-15H,5,10H2,1-2H3/t14-,15+/m1/s1
InChIKeyYEQYIBHQVMKMRJ-CABCVRRESA-N
MW230.31 g/mol
LogP3.36
Rot. Bonds3

About 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one

1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one (PubChem CID 102335441) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one
PubChem CID102335441
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one
SMILESCC(=O)C[C@H]1C=CC[C@@H](c2ccc(C)cc2)O1
InChIInChI=1S/C15H18O2/c1-11-6-8-13(9-7-11)15-5-3-4-14(17-15)10-12(2)16/h3-4,6-9,14-15H,5,10H2,1-2H3/t14-,15+/m1/s1
InChIKeyYEQYIBHQVMKMRJ-CABCVRRESA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.36
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 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one?
The IUPAC name of 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one (CID 102335441) is 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one?
The canonical SMILES for 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one is CC(=O)C[C@H]1C=CC[C@@H](c2ccc(C)cc2)O1.
What is the InChIKey of 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one?
The InChIKey is YEQYIBHQVMKMRJ-CABCVRRESA-N. The full InChI is InChI=1S/C15H18O2/c1-11-6-8-13(9-7-11)15-5-3-4-14(17-15)10-12(2)16/h3-4,6-9,14-15H,5,10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one?
1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one is sourced from PubChem (CID 102335441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).