2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid

C17H20NO11P — CID 66847755

IUPAC2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid
SMILESO=C1NC(=O)c2c(OCCO[C@H]3O[C@H](C=CP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cccc21
InChIInChI=1S/C17H20NO11P/c19-12-10(4-7-30(24,25)26)29-17(14(21)13(12)20)28-6-5-27-9-3-1-2-8-11(9)16(23)18-15(8)22/h1-4,7,10,12-14,17,19-21H,5-6H2,(H,18,22,23)(H2,24,25,26)/t10-,12-,13+,14+,17+/m1/s1
InChIKeyMZYYMAMQZCCERW-ZLQDYUCGSA-N
MW445.32 g/mol
LogP-1.54
Rot. Bonds7

About 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid

2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid (PubChem CID 66847755) has the molecular formula C17H20NO11P and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid
PubChem CID66847755
Molecular FormulaC17H20NO11P
Molecular Weight445.32 g/mol
Exact Mass445.08
IUPAC Name2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid
SMILESO=C1NC(=O)c2c(OCCO[C@H]3O[C@H](C=CP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cccc21
InChIInChI=1S/C17H20NO11P/c19-12-10(4-7-30(24,25)26)29-17(14(21)13(12)20)28-6-5-27-9-3-1-2-8-11(9)16(23)18-15(8)22/h1-4,7,10,12-14,17,19-21H,5-6H2,(H,18,22,23)(H2,24,25,26)/t10-,12-,13+,14+,17+/m1/s1
InChIKeyMZYYMAMQZCCERW-ZLQDYUCGSA-N
XLogP-1.54
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid (CID 66847755) is 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid is O=C1NC(=O)c2c(OCCO[C@H]3O[C@H](C=CP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cccc21.
What is the InChIKey of 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid?
The InChIKey is MZYYMAMQZCCERW-ZLQDYUCGSA-N. The full InChI is InChI=1S/C17H20NO11P/c19-12-10(4-7-30(24,25)26)29-17(14(21)13(12)20)28-6-5-27-9-3-1-2-8-11(9)16(23)18-15(8)22/h1-4,7,10,12-14,17,19-21H,5-6H2,(H,18,22,23)(H2,24,25,26)/t10-,12-,13+,14+,17+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid?
2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid has a molecular weight of 445.32 g/mol, XLogP of -1.54, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid is sourced from PubChem (CID 66847755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).