2-benzhydryl-6-hydroxy-6-methylpyran-3-one

C19H18O3 — CID 117066444

IUPAC2-benzhydryl-6-hydroxy-6-methylpyran-3-one
SMILESCC1(O)C=CC(=O)C(C(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C19H18O3/c1-19(21)13-12-16(20)18(22-19)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,17-18,21H,1H3
InChIKeyKYUJMJNTLHFCQR-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.05
Rot. Bonds3

About 2-benzhydryl-6-hydroxy-6-methylpyran-3-one

2-benzhydryl-6-hydroxy-6-methylpyran-3-one (PubChem CID 117066444) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-benzhydryl-6-hydroxy-6-methylpyran-3-one.

Molecular Properties

Compound Name2-benzhydryl-6-hydroxy-6-methylpyran-3-one
PubChem CID117066444
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name2-benzhydryl-6-hydroxy-6-methylpyran-3-one
SMILESCC1(O)C=CC(=O)C(C(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C19H18O3/c1-19(21)13-12-16(20)18(22-19)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,17-18,21H,1H3
InChIKeyKYUJMJNTLHFCQR-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-6-hydroxy-6-methylpyran-3-one?
The IUPAC name of 2-benzhydryl-6-hydroxy-6-methylpyran-3-one (CID 117066444) is 2-benzhydryl-6-hydroxy-6-methylpyran-3-one.
What is the SMILES notation for 2-benzhydryl-6-hydroxy-6-methylpyran-3-one?
The canonical SMILES for 2-benzhydryl-6-hydroxy-6-methylpyran-3-one is CC1(O)C=CC(=O)C(C(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 2-benzhydryl-6-hydroxy-6-methylpyran-3-one?
The InChIKey is KYUJMJNTLHFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-19(21)13-12-16(20)18(22-19)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,17-18,21H,1H3.
What are the key properties of 2-benzhydryl-6-hydroxy-6-methylpyran-3-one?
2-benzhydryl-6-hydroxy-6-methylpyran-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-6-hydroxy-6-methylpyran-3-one is sourced from PubChem (CID 117066444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).