2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride

C10H21Cl3O10P2 — CID 159140051

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride
SMILESO=P(Cl)(Cl)Cl.O=P12OCC(CO)(CO1)CO2.OCC(CO)(CO)CO
InChIInChI=1S/C5H9O5P.C5H12O4.Cl3OP/c6-1-5-2-8-11(7,9-3-5)10-4-5;6-1-5(2-7,3-8)4-9;1-5(2,3)4/h6H,1-4H2;6-9H,1-4H2;
InChIKeyKHZFDDZMIUMXNA-UHFFFAOYSA-N
MW469.58 g/mol
LogP0.90
Rot. Bonds5

About 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride

2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride (PubChem CID 159140051) has the molecular formula C10H21Cl3O10P2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride
PubChem CID159140051
Molecular FormulaC10H21Cl3O10P2
Molecular Weight469.58 g/mol
Exact Mass467.97
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride
SMILESO=P(Cl)(Cl)Cl.O=P12OCC(CO)(CO1)CO2.OCC(CO)(CO)CO
InChIInChI=1S/C5H9O5P.C5H12O4.Cl3OP/c6-1-5-2-8-11(7,9-3-5)10-4-5;6-1-5(2-7,3-8)4-9;1-5(2,3)4/h6H,1-4H2;6-9H,1-4H2;
InChIKeyKHZFDDZMIUMXNA-UHFFFAOYSA-N
XLogP0.90
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1-methylidene-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol
CID 20727310
[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate
CID 134169097
CID 162253126
CID 162253126
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate
CID 59073119
4-(methoxymethyl)-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane 1-oxide
CID 3046039
1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid
CID 14144974
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 3-sulfanylpropanoate
CID 138519922
bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate
CID 138749354
4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
CID 138749351
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate
CID 138749528
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride (CID 159140051) is 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride is O=P(Cl)(Cl)Cl.O=P12OCC(CO)(CO1)CO2.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride?
The InChIKey is KHZFDDZMIUMXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O5P.C5H12O4.Cl3OP/c6-1-5-2-8-11(7,9-3-5)10-4-5;6-1-5(2-7,3-8)4-9;1-5(2,3)4/h6H,1-4H2;6-9H,1-4H2;.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride?
2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride has a molecular weight of 469.58 g/mol, XLogP of 0.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol;phosphoryl trichloride is sourced from PubChem (CID 159140051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).