2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane

C19H31O5P — CID 166637254

IUPAC2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane
SMILESCCOP(=O)(OCC)[C@H](CCC1OCC(C)(C)CO1)c1ccccc1
InChIInChI=1S/C19H31O5P/c1-5-23-25(20,24-6-2)17(16-10-8-7-9-11-16)12-13-18-21-14-19(3,4)15-22-18/h7-11,17-18H,5-6,12-15H2,1-4H3/t17-/m1/s1
InChIKeyMELQRBCAJDCFAB-QGZVFWFLSA-N
MW370.43 g/mol
LogP5.17
Rot. Bonds9

About 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane

2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane (PubChem CID 166637254) has the molecular formula C19H31O5P and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane
PubChem CID166637254
Molecular FormulaC19H31O5P
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane
SMILESCCOP(=O)(OCC)[C@H](CCC1OCC(C)(C)CO1)c1ccccc1
InChIInChI=1S/C19H31O5P/c1-5-23-25(20,24-6-2)17(16-10-8-7-9-11-16)12-13-18-21-14-19(3,4)15-22-18/h7-11,17-18H,5-6,12-15H2,1-4H3/t17-/m1/s1
InChIKeyMELQRBCAJDCFAB-QGZVFWFLSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
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 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane (CID 166637254) is 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane is CCOP(=O)(OCC)[C@H](CCC1OCC(C)(C)CO1)c1ccccc1.
What is the InChIKey of 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is MELQRBCAJDCFAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31O5P/c1-5-23-25(20,24-6-2)17(16-10-8-7-9-11-16)12-13-18-21-14-19(3,4)15-22-18/h7-11,17-18H,5-6,12-15H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane?
2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 370.43 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-diethoxyphosphoryl-3-phenylpropyl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 166637254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).