[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate

C15H18NO9P — CID 89432074

IUPAC[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCOP(=O)(O)O)C(=O)C12
InChIInChI=1S/C15H18NO9P/c1-8(2)14(19)23-7-15-4-3-9(25-15)10-11(15)13(18)16(12(10)17)5-6-24-26(20,21)22/h3-4,9-11H,1,5-7H2,2H3,(H2,20,21,22)
InChIKeyKOUWVJKJHMHFJL-UHFFFAOYSA-N
MW387.28 g/mol
LogP-0.48
Rot. Bonds7

About [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate

[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 89432074) has the molecular formula C15H18NO9P and a molecular weight of 387.28 g/mol. Its IUPAC name is [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
PubChem CID89432074
Molecular FormulaC15H18NO9P
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC Name[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCOP(=O)(O)O)C(=O)C12
InChIInChI=1S/C15H18NO9P/c1-8(2)14(19)23-7-15-4-3-9(25-15)10-11(15)13(18)16(12(10)17)5-6-24-26(20,21)22/h3-4,9-11H,1,5-7H2,2H3,(H2,20,21,22)
InChIKeyKOUWVJKJHMHFJL-UHFFFAOYSA-N
XLogP-0.48
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate (CID 89432074) is [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCOP(=O)(O)O)C(=O)C12.
What is the InChIKey of [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
The InChIKey is KOUWVJKJHMHFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO9P/c1-8(2)14(19)23-7-15-4-3-9(25-15)10-11(15)13(18)16(12(10)17)5-6-24-26(20,21)22/h3-4,9-11H,1,5-7H2,2H3,(H2,20,21,22).
What are the key properties of [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 387.28 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89432074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).