methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid

C13H23O9P — CID 167150943

IUPACmethyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid
SMILESCP(=O)(O)OC12CC(COCC3OC(O)C(O)C(O)C3O)(C1)C2
InChIInChI=1S/C13H23O9P/c1-23(18,19)22-13-3-12(4-13,5-13)6-20-2-7-8(14)9(15)10(16)11(17)21-7/h7-11,14-17H,2-6H2,1H3,(H,18,19)
InChIKeyJDHCXDVMLIYCNL-UHFFFAOYSA-N
MW354.29 g/mol
LogP-1.44
Rot. Bonds6

About methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid

methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid (PubChem CID 167150943) has the molecular formula C13H23O9P and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid.

Molecular Properties

Compound Namemethyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid
PubChem CID167150943
Molecular FormulaC13H23O9P
Molecular Weight354.29 g/mol
Exact Mass354.11
IUPAC Namemethyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid
SMILESCP(=O)(O)OC12CC(COCC3OC(O)C(O)C(O)C3O)(C1)C2
InChIInChI=1S/C13H23O9P/c1-23(18,19)22-13-3-12(4-13,5-13)6-20-2-7-8(14)9(15)10(16)11(17)21-7/h7-11,14-17H,2-6H2,1H3,(H,18,19)
InChIKeyJDHCXDVMLIYCNL-UHFFFAOYSA-N
XLogP-1.44
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]phosphinic acid
CID 89181885
6-(1-bicyclo[2.1.1]hexanylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 166938972
1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
CID 59046447
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phosphoric acid
CID 66665794
CID 131865245
CID 131865245
[(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
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
dicalcium;hydride;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 173017070

Frequently Asked Questions

What is the IUPAC name of methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid?
The IUPAC name of methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid (CID 167150943) is methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid.
What is the SMILES notation for methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid?
The canonical SMILES for methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid is CP(=O)(O)OC12CC(COCC3OC(O)C(O)C(O)C3O)(C1)C2.
What is the InChIKey of methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid?
The InChIKey is JDHCXDVMLIYCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O9P/c1-23(18,19)22-13-3-12(4-13,5-13)6-20-2-7-8(14)9(15)10(16)11(17)21-7/h7-11,14-17H,2-6H2,1H3,(H,18,19).
What are the key properties of methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid?
methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid has a molecular weight of 354.29 g/mol, XLogP of -1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]-1-bicyclo[1.1.1]pentanyl]oxy]phosphinic acid is sourced from PubChem (CID 167150943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).