[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid

C11H23O7P — CID 59119173

IUPAC[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid
SMILESCC(C)(C)[C@@H]1O[C@H](COP(C)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23O7P/c1-11(2,3)10-9(14)8(13)7(12)6(18-10)5-17-19(4,15)16/h6-10,12-14H,5H2,1-4H3,(H,15,16)/t6-,7-,8+,9-,10-/m1/s1
InChIKeyCUIOBNHPWBLIJI-HOTMZDKISA-N
MW298.27 g/mol
LogP-0.29
Rot. Bonds3

About [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid

[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid (PubChem CID 59119173) has the molecular formula C11H23O7P and a molecular weight of 298.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid
PubChem CID59119173
Molecular FormulaC11H23O7P
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC Name[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid
SMILESCC(C)(C)[C@@H]1O[C@H](COP(C)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H23O7P/c1-11(2,3)10-9(14)8(13)7(12)6(18-10)5-17-19(4,15)16/h6-10,12-14H,5H2,1-4H3,(H,15,16)/t6-,7-,8+,9-,10-/m1/s1
InChIKeyCUIOBNHPWBLIJI-HOTMZDKISA-N
XLogP-0.29
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid with MolForge

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Related Compounds

methyl-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]phosphinic acid
CID 89181885
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673
(3S,4R,5R,6S)-2-tert-butyl-6-ethyloxane-3,4,5-triol
CID 70862657
2-tert-butyl-6-(fluoromethyl)oxane-3,4,5-triol
CID 20758632
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
CID 131865245
CID 131865245
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
2-tert-butyl-6-[[3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 58624972
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonamidic acid
CID 167491505

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid (CID 59119173) is [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid is CC(C)(C)[C@@H]1O[C@H](COP(C)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid?
The InChIKey is CUIOBNHPWBLIJI-HOTMZDKISA-N. The full InChI is InChI=1S/C11H23O7P/c1-11(2,3)10-9(14)8(13)7(12)6(18-10)5-17-19(4,15)16/h6-10,12-14H,5H2,1-4H3,(H,15,16)/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid?
[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 298.27 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 59119173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).