methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate

C12H17O6P — CID 102034748

IUPACmethyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate
SMILESCOC(=O)[C@](O)(c1cccc(C)c1)P(=O)(OC)OC
InChIInChI=1S/C12H17O6P/c1-9-6-5-7-10(8-9)12(14,11(13)16-2)19(15,17-3)18-4/h5-8,14H,1-4H3/t12-/m0/s1
InChIKeyCXIMWDWDAYVING-LBPRGKRZSA-N
MW288.24 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate

methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate (PubChem CID 102034748) has the molecular formula C12H17O6P and a molecular weight of 288.24 g/mol. Its IUPAC name is methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate
PubChem CID102034748
Molecular FormulaC12H17O6P
Molecular Weight288.24 g/mol
Exact Mass288.08
IUPAC Namemethyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate
SMILESCOC(=O)[C@](O)(c1cccc(C)c1)P(=O)(OC)OC
InChIInChI=1S/C12H17O6P/c1-9-6-5-7-10(8-9)12(14,11(13)16-2)19(15,17-3)18-4/h5-8,14H,1-4H3/t12-/m0/s1
InChIKeyCXIMWDWDAYVING-LBPRGKRZSA-N
XLogP1.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate?
The IUPAC name of methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate (CID 102034748) is methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate?
The canonical SMILES for methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate is COC(=O)[C@](O)(c1cccc(C)c1)P(=O)(OC)OC.
What is the InChIKey of methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate?
The InChIKey is CXIMWDWDAYVING-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17O6P/c1-9-6-5-7-10(8-9)12(14,11(13)16-2)19(15,17-3)18-4/h5-8,14H,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate?
methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate has a molecular weight of 288.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-dimethoxyphosphoryl-2-hydroxy-2-(3-methylphenyl)acetate is sourced from PubChem (CID 102034748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).