[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid

C15H31O9P — CID 153447700

IUPAC[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)P(=O)(O)OC1C(CO)OC(OCCOC(C)(C)C)C(O)C1O
InChIInChI=1S/C15H31O9P/c1-9(2)25(19,20)24-13-10(8-16)23-14(12(18)11(13)17)21-6-7-22-15(3,4)5/h9-14,16-18H,6-8H2,1-5H3,(H,19,20)
InChIKeyPEIZDROQONESLD-UHFFFAOYSA-N
MW386.38 g/mol
LogP0.24
Rot. Bonds8

About [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid

[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 153447700) has the molecular formula C15H31O9P and a molecular weight of 386.38 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID153447700
Molecular FormulaC15H31O9P
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)P(=O)(O)OC1C(CO)OC(OCCOC(C)(C)C)C(O)C1O
InChIInChI=1S/C15H31O9P/c1-9(2)25(19,20)24-13-10(8-16)23-14(12(18)11(13)17)21-6-7-22-15(3,4)5/h9-14,16-18H,6-8H2,1-5H3,(H,19,20)
InChIKeyPEIZDROQONESLD-UHFFFAOYSA-N
XLogP0.24
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid
CID 153447669
2-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-tert-butylphosphinic acid
CID 153447698
[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dihydrogen phosphate
CID 146017842
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148
[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 22884854
2-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-methylpropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76694994
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102281442
(2S,4S,5S)-6-(hydroxymethyl)-2,5-bis(2-methylpropoxy)oxane-3,4-diol
CID 59745844
2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-4-yl]oxyethoxy-ethylphosphinic acid
CID 171600635
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate
CID 90657367
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid
CID 169069392

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid (CID 153447700) is [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid is CC(C)P(=O)(O)OC1C(CO)OC(OCCOC(C)(C)C)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is PEIZDROQONESLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O9P/c1-9(2)25(19,20)24-13-10(8-16)23-14(12(18)11(13)17)21-6-7-22-15(3,4)5/h9-14,16-18H,6-8H2,1-5H3,(H,19,20).
What are the key properties of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid?
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 386.38 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 153447700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).