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

C17H22NO10P — CID 89432046

IUPAC[1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-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(CCOCCOP(=O)(O)O)C(=O)C12
InChIInChI=1S/C17H22NO10P/c1-10(2)16(21)26-9-17-4-3-11(28-17)12-13(17)15(20)18(14(12)19)5-6-25-7-8-27-29(22,23)24/h3-4,11-13H,1,5-9H2,2H3,(H2,22,23,24)
InChIKeyVXIYGZQOUKNIPT-UHFFFAOYSA-N
MW431.33 g/mol
LogP-0.46
Rot. Bonds10

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

[1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 89432046) has the molecular formula C17H22NO10P and a molecular weight of 431.33 g/mol. Its IUPAC name is [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
PubChem CID89432046
Molecular FormulaC17H22NO10P
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Name[1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-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(CCOCCOP(=O)(O)O)C(=O)C12
InChIInChI=1S/C17H22NO10P/c1-10(2)16(21)26-9-17-4-3-11(28-17)12-13(17)15(20)18(14(12)19)5-6-25-7-8-27-29(22,23)24/h3-4,11-13H,1,5-9H2,2H3,(H2,22,23,24)
InChIKeyVXIYGZQOUKNIPT-UHFFFAOYSA-N
XLogP-0.46
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate (CID 89432046) is [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-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-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-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(CCOCCOP(=O)(O)O)C(=O)C12.
What is the InChIKey of [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
The InChIKey is VXIYGZQOUKNIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO10P/c1-10(2)16(21)26-9-17-4-3-11(28-17)12-13(17)15(20)18(14(12)19)5-6-25-7-8-27-29(22,23)24/h3-4,11-13H,1,5-9H2,2H3,(H2,22,23,24).
What are the key properties of [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate?
[1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 431.33 g/mol, XLogP of -0.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89432046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).