2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol

C11H25O9P — CID 57193019

IUPAC2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCP(=O)(OCC(CO)(CO)CO)OCC(CO)(CO)CO
InChIInChI=1S/C11H25O9P/c1-21(18,19-8-10(2-12,3-13)4-14)20-9-11(5-15,6-16)7-17/h12-17H,2-9H2,1H3
InChIKeyVZPTUUJFGYIZBI-UHFFFAOYSA-N
MW332.29 g/mol
LogP-2.23
Rot. Bonds12

About 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 57193019) has the molecular formula C11H25O9P and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID57193019
Molecular FormulaC11H25O9P
Molecular Weight332.29 g/mol
Exact Mass332.12
IUPAC Name2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCP(=O)(OCC(CO)(CO)CO)OCC(CO)(CO)CO
InChIInChI=1S/C11H25O9P/c1-21(18,19-8-10(2-12,3-13)4-14)20-9-11(5-15,6-16)7-17/h12-17H,2-9H2,1H3
InChIKeyVZPTUUJFGYIZBI-UHFFFAOYSA-N
XLogP-2.23
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol (CID 57193019) is 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol is CP(=O)(OCC(CO)(CO)CO)OCC(CO)(CO)CO.
What is the InChIKey of 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VZPTUUJFGYIZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25O9P/c1-21(18,19-8-10(2-12,3-13)4-14)20-9-11(5-15,6-16)7-17/h12-17H,2-9H2,1H3.
What are the key properties of 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 332.29 g/mol, XLogP of -2.23, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-methylphosphoryl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 57193019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).