[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite

C11H26O8P2 — CID 91125075

IUPAC[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite
SMILESCC(C)OC(C(C)C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C11H26O8P2/c1-8(2)10(19-9(3)4)11(5-12,6-17-20(13)14)7-18-21(15)16/h8-10,12-16H,5-7H2,1-4H3
InChIKeyJMSXEQURDXUMGV-UHFFFAOYSA-N
MW348.27 g/mol
LogP0.87
Rot. Bonds11

About [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite

[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite (PubChem CID 91125075) has the molecular formula C11H26O8P2 and a molecular weight of 348.27 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite
PubChem CID91125075
Molecular FormulaC11H26O8P2
Molecular Weight348.27 g/mol
Exact Mass348.11
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite
SMILESCC(C)OC(C(C)C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C11H26O8P2/c1-8(2)10(19-9(3)4)11(5-12,6-17-20(13)14)7-18-21(15)16/h8-10,12-16H,5-7H2,1-4H3
InChIKeyJMSXEQURDXUMGV-UHFFFAOYSA-N
XLogP0.87
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite (CID 91125075) is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite is CC(C)OC(C(C)C)C(CO)(COP(O)O)COP(O)O.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite?
The InChIKey is JMSXEQURDXUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26O8P2/c1-8(2)10(19-9(3)4)11(5-12,6-17-20(13)14)7-18-21(15)16/h8-10,12-16H,5-7H2,1-4H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite?
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite has a molecular weight of 348.27 g/mol, XLogP of 0.87, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite is sourced from PubChem (CID 91125075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).