[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole

C13H20NO6P — CID 157139202

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole
SMILESOCC(CO)(CO)COP(O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.C5H13O6P/c1-2-4-8-7(3-1)5-6-9-8;6-1-5(2-7,3-8)4-11-12(9)10/h1-6,9H;6-10H,1-4H2
InChIKeyAJZKUCSEXFMASW-UHFFFAOYSA-N
MW317.28 g/mol
LogP0.35
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole (PubChem CID 157139202) has the molecular formula C13H20NO6P and a molecular weight of 317.28 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole
PubChem CID157139202
Molecular FormulaC13H20NO6P
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole
SMILESOCC(CO)(CO)COP(O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.C5H13O6P/c1-2-4-8-7(3-1)5-6-9-8;6-1-5(2-7,3-8)4-11-12(9)10/h1-6,9H;6-10H,1-4H2
InChIKeyAJZKUCSEXFMASW-UHFFFAOYSA-N
XLogP0.35
TPSA126.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.28
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole (CID 157139202) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole is OCC(CO)(CO)COP(O)O.c1ccc2[nH]ccc2c1.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole?
The InChIKey is AJZKUCSEXFMASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C5H13O6P/c1-2-4-8-7(3-1)5-6-9-8;6-1-5(2-7,3-8)4-11-12(9)10/h1-6,9H;6-10H,1-4H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole has a molecular weight of 317.28 g/mol, XLogP of 0.35, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;1H-indole is sourced from PubChem (CID 157139202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).