3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one

C12H15O5P — CID 23264832

IUPAC3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one
SMILESCOP(=O)(OC)C1(O)c2ccccc2C(=O)C1C
InChIInChI=1S/C12H15O5P/c1-8-11(13)9-6-4-5-7-10(9)12(8,14)18(15,16-2)17-3/h4-8,14H,1-3H3
InChIKeyQSKXFJCYBQOTNU-UHFFFAOYSA-N
MW270.22 g/mol
LogP2.15
Rot. Bonds3

About 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one

3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one (PubChem CID 23264832) has the molecular formula C12H15O5P and a molecular weight of 270.22 g/mol. Its IUPAC name is 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one.

Molecular Properties

Compound Name3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one
PubChem CID23264832
Molecular FormulaC12H15O5P
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one
SMILESCOP(=O)(OC)C1(O)c2ccccc2C(=O)C1C
InChIInChI=1S/C12H15O5P/c1-8-11(13)9-6-4-5-7-10(9)12(8,14)18(15,16-2)17-3/h4-8,14H,1-3H3
InChIKeyQSKXFJCYBQOTNU-UHFFFAOYSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one?
The IUPAC name of 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one (CID 23264832) is 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one.
What is the SMILES notation for 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one?
The canonical SMILES for 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one is COP(=O)(OC)C1(O)c2ccccc2C(=O)C1C.
What is the InChIKey of 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one?
The InChIKey is QSKXFJCYBQOTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O5P/c1-8-11(13)9-6-4-5-7-10(9)12(8,14)18(15,16-2)17-3/h4-8,14H,1-3H3.
What are the key properties of 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one?
3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one has a molecular weight of 270.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one is sourced from PubChem (CID 23264832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).