[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate

C18H22NO8P — CID 140824497

IUPAC[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate
SMILESCOC[C@]12COC(C[C@H]1OP(=O)(O)OC)C(n1ccc3ccccc3c1=O)O2
InChIInChI=1S/C18H22NO8P/c1-23-10-18-11-25-14(9-15(18)27-28(21,22)24-2)17(26-18)19-8-7-12-5-3-4-6-13(12)16(19)20/h3-8,14-15,17H,9-11H2,1-2H3,(H,21,22)/t14?,15-,17?,18+/m1/s1
InChIKeyUPHWPXYRALKZIC-NRLXWARBSA-N
MW411.35 g/mol
LogP1.84
Rot. Bonds6

About [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate

[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate (PubChem CID 140824497) has the molecular formula C18H22NO8P and a molecular weight of 411.35 g/mol. Its IUPAC name is [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate
PubChem CID140824497
Molecular FormulaC18H22NO8P
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate
SMILESCOC[C@]12COC(C[C@H]1OP(=O)(O)OC)C(n1ccc3ccccc3c1=O)O2
InChIInChI=1S/C18H22NO8P/c1-23-10-18-11-25-14(9-15(18)27-28(21,22)24-2)17(26-18)19-8-7-12-5-3-4-6-13(12)16(19)20/h3-8,14-15,17H,9-11H2,1-2H3,(H,21,22)/t14?,15-,17?,18+/m1/s1
InChIKeyUPHWPXYRALKZIC-NRLXWARBSA-N
XLogP1.84
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate?
The IUPAC name of [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate (CID 140824497) is [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate?
The canonical SMILES for [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate is COC[C@]12COC(C[C@H]1OP(=O)(O)OC)C(n1ccc3ccccc3c1=O)O2.
What is the InChIKey of [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate?
The InChIKey is UPHWPXYRALKZIC-NRLXWARBSA-N. The full InChI is InChI=1S/C18H22NO8P/c1-23-10-18-11-25-14(9-15(18)27-28(21,22)24-2)17(26-18)19-8-7-12-5-3-4-6-13(12)16(19)20/h3-8,14-15,17H,9-11H2,1-2H3,(H,21,22)/t14?,15-,17?,18+/m1/s1.
What are the key properties of [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate?
[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate has a molecular weight of 411.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate is sourced from PubChem (CID 140824497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).