2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid

C11H23O8P — CID 170449213

IUPAC2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
SMILESCC(C)(C)OC1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H23O8P/c1-11(2,3)19-10-9(14)8(13)7(12)6(18-10)4-5-20(15,16)17/h6-10,12-14H,4-5H2,1-3H3,(H2,15,16,17)/t6-,7-,8+,9+,10?/m1/s1
InChIKeyNIMRXJZJSLACHP-NTUKYRGVSA-N
MW314.27 g/mol
LogP-0.82
Rot. Bonds4

About 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid (PubChem CID 170449213) has the molecular formula C11H23O8P and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
PubChem CID170449213
Molecular FormulaC11H23O8P
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
SMILESCC(C)(C)OC1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H23O8P/c1-11(2,3)19-10-9(14)8(13)7(12)6(18-10)4-5-20(15,16)17/h6-10,12-14H,4-5H2,1-3H3,(H2,15,16,17)/t6-,7-,8+,9+,10?/m1/s1
InChIKeyNIMRXJZJSLACHP-NTUKYRGVSA-N
XLogP-0.82
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 176556373
[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl] formate
CID 160711349
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
CID 66847635
CID 66847635
(2S,3R,4R,5S,6R)-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol
CID 158611097
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
CID 159279467
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid
CID 168749692
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid (CID 170449213) is 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid is CC(C)(C)OC1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid?
The InChIKey is NIMRXJZJSLACHP-NTUKYRGVSA-N. The full InChI is InChI=1S/C11H23O8P/c1-11(2,3)19-10-9(14)8(13)7(12)6(18-10)4-5-20(15,16)17/h6-10,12-14H,4-5H2,1-3H3,(H2,15,16,17)/t6-,7-,8+,9+,10?/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid has a molecular weight of 314.27 g/mol, XLogP of -0.82, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 170449213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).