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

C11H23O7P — CID 168749628

IUPAC2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
SMILESCC(C)C[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H23O7P/c1-6(2)5-8-10(13)11(14)9(12)7(18-8)3-4-19(15,16)17/h6-14H,3-5H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,10-,11+/m1/s1
InChIKeyQGTFZIYTCWHCSO-ILAIQSSSSA-N
MW298.27 g/mol
LogP-0.55
Rot. Bonds5

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

2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid (PubChem CID 168749628) has the molecular formula C11H23O7P and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
PubChem CID168749628
Molecular FormulaC11H23O7P
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC Name2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
SMILESCC(C)C[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H23O7P/c1-6(2)5-8-10(13)11(14)9(12)7(18-8)3-4-19(15,16)17/h6-14H,3-5H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,10-,11+/m1/s1
InChIKeyQGTFZIYTCWHCSO-ILAIQSSSSA-N
XLogP-0.55
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
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-methyl-1-[3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]propan-1-one
CID 59169153
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
6-(hydroxymethyl)-2,5-bis(2-methylpropyl)oxane-3,4-diol
CID 159871651
2-[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 176556373
CID 66847635
CID 66847635
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid
CID 167491247
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
CID 160977640

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid (CID 168749628) is 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid is CC(C)C[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid?
The InChIKey is QGTFZIYTCWHCSO-ILAIQSSSSA-N. The full InChI is InChI=1S/C11H23O7P/c1-6(2)5-8-10(13)11(14)9(12)7(18-8)3-4-19(15,16)17/h6-14H,3-5H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,10-,11+/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid has a molecular weight of 298.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 168749628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).