dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium

C18H26NO6P+2 — CID 59889751

IUPACdihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium
SMILESCC(=O)COC(=O)[C@@H]1C2CCC(C[C@@H]1O[P+](O)(O)c1ccccc1)[NH+]2C
InChIInChI=1S/C18H25NO6P/c1-12(20)11-24-18(21)17-15-9-8-13(19(15)2)10-16(17)25-26(22,23)14-6-4-3-5-7-14/h3-7,13,15-17,22-23H,8-11H2,1-2H3/q+1/p+1/t13?,15?,16-,17+/m0/s1
InChIKeyCVFNCHDOJXUXDE-MHVXSEJMSA-O
MW383.38 g/mol
LogP-0.36
Rot. Bonds6

About dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium

dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium (PubChem CID 59889751) has the molecular formula C18H26NO6P+2 and a molecular weight of 383.38 g/mol. Its IUPAC name is dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium.

Molecular Properties

Compound Namedihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium
PubChem CID59889751
Molecular FormulaC18H26NO6P+2
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Namedihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium
SMILESCC(=O)COC(=O)[C@@H]1C2CCC(C[C@@H]1O[P+](O)(O)c1ccccc1)[NH+]2C
InChIInChI=1S/C18H25NO6P/c1-12(20)11-24-18(21)17-15-9-8-13(19(15)2)10-16(17)25-26(22,23)14-6-4-3-5-7-14/h3-7,13,15-17,22-23H,8-11H2,1-2H3/q+1/p+1/t13?,15?,16-,17+/m0/s1
InChIKeyCVFNCHDOJXUXDE-MHVXSEJMSA-O
XLogP-0.36
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium?
The IUPAC name of dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium (CID 59889751) is dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium.
What is the SMILES notation for dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium?
The canonical SMILES for dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium is CC(=O)COC(=O)[C@@H]1C2CCC(C[C@@H]1O[P+](O)(O)c1ccccc1)[NH+]2C.
What is the InChIKey of dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium?
The InChIKey is CVFNCHDOJXUXDE-MHVXSEJMSA-O. The full InChI is InChI=1S/C18H25NO6P/c1-12(20)11-24-18(21)17-15-9-8-13(19(15)2)10-16(17)25-26(22,23)14-6-4-3-5-7-14/h3-7,13,15-17,22-23H,8-11H2,1-2H3/q+1/p+1/t13?,15?,16-,17+/m0/s1.
What are the key properties of dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium?
dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium has a molecular weight of 383.38 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[[(2R,3S)-8-methyl-2-(2-oxopropoxycarbonyl)-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-phenylphosphanium is sourced from PubChem (CID 59889751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).