5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid

C19H21O7P — CID 159719026

IUPAC5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid
SMILESCP(=O)(OCc1ccccc1)OCC1OC(c2ccccc2)OC1C(=O)O
InChIInChI=1S/C19H21O7P/c1-27(22,23-12-14-8-4-2-5-9-14)24-13-16-17(18(20)21)26-19(25-16)15-10-6-3-7-11-15/h2-11,16-17,19H,12-13H2,1H3,(H,20,21)
InChIKeyRGDXCZKLCIWXKX-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.61
Rot. Bonds8

About 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid

5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 159719026) has the molecular formula C19H21O7P and a molecular weight of 392.34 g/mol. Its IUPAC name is 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid
PubChem CID159719026
Molecular FormulaC19H21O7P
Molecular Weight392.34 g/mol
Exact Mass392.10
IUPAC Name5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid
SMILESCP(=O)(OCc1ccccc1)OCC1OC(c2ccccc2)OC1C(=O)O
InChIInChI=1S/C19H21O7P/c1-27(22,23-12-14-8-4-2-5-9-14)24-13-16-17(18(20)21)26-19(25-16)15-10-6-3-7-11-15/h2-11,16-17,19H,12-13H2,1H3,(H,20,21)
InChIKeyRGDXCZKLCIWXKX-UHFFFAOYSA-N
XLogP3.61
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane
CID 10963683
1-[methyl(phenylmethoxy)phosphoryl]ethanone
CID 118298808
(2R,4R,5R)-2-phenyl-5-(phenylmethoxymethyl)-4-prop-1-en-2-yl-1,3-dioxane
CID 11023789
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
1-bis(phenylmethoxy)phosphorylpropan-2-one
CID 176899401
(E)-1-bis(phenylmethoxy)phosphorylbut-2-en-1-one
CID 11566124
2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetic acid
CID 158628766
methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate
CID 59197721
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid (CID 159719026) is 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid is CP(=O)(OCc1ccccc1)OCC1OC(c2ccccc2)OC1C(=O)O.
What is the InChIKey of 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is RGDXCZKLCIWXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O7P/c1-27(22,23-12-14-8-4-2-5-9-14)24-13-16-17(18(20)21)26-19(25-16)15-10-6-3-7-11-15/h2-11,16-17,19H,12-13H2,1H3,(H,20,21).
What are the key properties of 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid?
5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 392.34 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]-2-phenyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 159719026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).