(2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one

C12H12O2 — CID 89047518

IUPAC(2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one
SMILESCc1ccc([C@@H]2CC(=O)C=CO2)cc1
InChIInChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)12-8-11(13)6-7-14-12/h2-7,12H,8H2,1H3/t12-/m0/s1
InChIKeyYJGHLPFFDKDTOU-LBPRGKRZSA-N
MW188.23 g/mol
LogP2.54
Rot. Bonds1

About (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one

(2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one (PubChem CID 89047518) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one
PubChem CID89047518
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one
SMILESCc1ccc([C@@H]2CC(=O)C=CO2)cc1
InChIInChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)12-8-11(13)6-7-14-12/h2-7,12H,8H2,1H3/t12-/m0/s1
InChIKeyYJGHLPFFDKDTOU-LBPRGKRZSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one (CID 89047518) is (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one is Cc1ccc([C@@H]2CC(=O)C=CO2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one?
The InChIKey is YJGHLPFFDKDTOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)12-8-11(13)6-7-14-12/h2-7,12H,8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one?
(2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one has a molecular weight of 188.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 89047518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).