5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid

C18H21NO7 — CID 89432107

IUPAC5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid
SMILESC=C(C)C(=O)OCC12C=C[C@@H](O1)C1C(=O)N(CCCCC(=O)O)C(=O)C12
InChIInChI=1S/C18H21NO7/c1-10(2)17(24)25-9-18-7-6-11(26-18)13-14(18)16(23)19(15(13)22)8-4-3-5-12(20)21/h6-7,11,13-14H,1,3-5,8-9H2,2H3,(H,20,21)/t11-,13?,14?,18?/m1/s1
InChIKeyQWVHWQWKZWTZIJ-ZLNHHVGESA-N
MW363.37 g/mol
LogP0.67
Rot. Bonds8

About 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid

5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid (PubChem CID 89432107) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid
PubChem CID89432107
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid
SMILESC=C(C)C(=O)OCC12C=C[C@@H](O1)C1C(=O)N(CCCCC(=O)O)C(=O)C12
InChIInChI=1S/C18H21NO7/c1-10(2)17(24)25-9-18-7-6-11(26-18)13-14(18)16(23)19(15(13)22)8-4-3-5-12(20)21/h6-7,11,13-14H,1,3-5,8-9H2,2H3,(H,20,21)/t11-,13?,14?,18?/m1/s1
InChIKeyQWVHWQWKZWTZIJ-ZLNHHVGESA-N
XLogP0.67
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid?
The IUPAC name of 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid (CID 89432107) is 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid?
The canonical SMILES for 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid is C=C(C)C(=O)OCC12C=C[C@@H](O1)C1C(=O)N(CCCCC(=O)O)C(=O)C12.
What is the InChIKey of 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid?
The InChIKey is QWVHWQWKZWTZIJ-ZLNHHVGESA-N. The full InChI is InChI=1S/C18H21NO7/c1-10(2)17(24)25-9-18-7-6-11(26-18)13-14(18)16(23)19(15(13)22)8-4-3-5-12(20)21/h6-7,11,13-14H,1,3-5,8-9H2,2H3,(H,20,21)/t11-,13?,14?,18?/m1/s1.
What are the key properties of 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid?
5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid has a molecular weight of 363.37 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid is sourced from PubChem (CID 89432107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).