4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate

C15H17NO6 — CID 123419793

IUPAC4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C15H17NO6/c1-21-12(17)6-7-13(18)22-9-8-16-14(19)10-4-2-3-5-11(10)15(16)20/h2-3,6-7,19-20H,4-5,8-9H2,1H3
InChIKeyMADKXGQMBAXHHT-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.83
Rot. Bonds5

About 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate

4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate (PubChem CID 123419793) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate
PubChem CID123419793
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C15H17NO6/c1-21-12(17)6-7-13(18)22-9-8-16-14(19)10-4-2-3-5-11(10)15(16)20/h2-3,6-7,19-20H,4-5,8-9H2,1H3
InChIKeyMADKXGQMBAXHHT-UHFFFAOYSA-N
XLogP0.83
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.83
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'}

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Related Compounds

4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471453
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
CID 123418072
1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
CID 90453530
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123594724
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 90411129

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate (CID 123419793) is 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is MADKXGQMBAXHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-21-12(17)6-7-13(18)22-9-8-16-14(19)10-4-2-3-5-11(10)15(16)20/h2-3,6-7,19-20H,4-5,8-9H2,1H3.
What are the key properties of 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 307.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123419793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).