[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid

C8H20O9P2 — CID 101034790

IUPAC[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
SMILESCC(O)COP(=O)(O)C(C)(O)P(=O)(O)OCC(C)O
InChIInChI=1S/C8H20O9P2/c1-6(9)4-16-18(12,13)8(3,11)19(14,15)17-5-7(2)10/h6-7,9-11H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeySHKAYQGMIVOTIR-UHFFFAOYSA-N
MW322.19 g/mol
LogP-0.18
Rot. Bonds8

About [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid

[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid (PubChem CID 101034790) has the molecular formula C8H20O9P2 and a molecular weight of 322.19 g/mol. Its IUPAC name is [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
PubChem CID101034790
Molecular FormulaC8H20O9P2
Molecular Weight322.19 g/mol
Exact Mass322.06
IUPAC Name[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
SMILESCC(O)COP(=O)(O)C(C)(O)P(=O)(O)OCC(C)O
InChIInChI=1S/C8H20O9P2/c1-6(9)4-16-18(12,13)8(3,11)19(14,15)17-5-7(2)10/h6-7,9-11H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeySHKAYQGMIVOTIR-UHFFFAOYSA-N
XLogP-0.18
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium 2-hydroxypropyl phosphate
CID 20976017
[1-hydroxy-1-[hydroxy(propan-2-yloxy)phosphoryl]ethyl]phosphonic acid
CID 54028975
1-[methoxy(methyl)phosphoryl]oxypropan-2-ol
CID 14451329
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
hydroxy dihydrogen phosphate;propane-1,2-diol
CID 174923679
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
CID 58431242
(1,3-dihydroxy-2-methyl-4-phosphonooxybutan-2-yl) dihydrogen phosphate
CID 146425126
1-[3-methylbutyl(propyl)phosphoryl]oxypropan-2-ol
CID 155472796
[1-(2,3-dihydroxypropoxy)-1-hydroxy-2-oxopropyl]phosphonic acid
CID 174675180
[(2R)-4,4,4-trideuterio-2,3-dihydroxy-3-(hydroxymethyl)butyl] dihydrogen phosphate
CID 71750334
sodium 2-hydroxypropyl (4-methoxyphenyl) phosphate
CID 101457626

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid?
The IUPAC name of [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid (CID 101034790) is [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid.
What is the SMILES notation for [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid?
The canonical SMILES for [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid is CC(O)COP(=O)(O)C(C)(O)P(=O)(O)OCC(C)O.
What is the InChIKey of [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid?
The InChIKey is SHKAYQGMIVOTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20O9P2/c1-6(9)4-16-18(12,13)8(3,11)19(14,15)17-5-7(2)10/h6-7,9-11H,4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid?
[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid has a molecular weight of 322.19 g/mol, XLogP of -0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid is sourced from PubChem (CID 101034790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).