methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate

C17H17NO6 — CID 641843

IUPACmethyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCO[C@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)C=C(C(=O)OC)O1
InChIInChI=1S/C17H17NO6/c1-3-23-14-9-10(8-13(24-14)17(21)22-2)18-15(19)11-6-4-5-7-12(11)16(18)20/h4-8,10,14H,3,9H2,1-2H3/t10-,14+/m0/s1
InChIKeyAOLVBAWKTBCKKR-IINYFYTJSA-N
MW331.32 g/mol
LogP1.49
Rot. Bonds4

About methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 641843) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID641843
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namemethyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCO[C@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)C=C(C(=O)OC)O1
InChIInChI=1S/C17H17NO6/c1-3-23-14-9-10(8-13(24-14)17(21)22-2)18-15(19)11-6-4-5-7-12(11)16(18)20/h4-8,10,14H,3,9H2,1-2H3/t10-,14+/m0/s1
InChIKeyAOLVBAWKTBCKKR-IINYFYTJSA-N
XLogP1.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

[(1S,4S)-4-(1,3-dioxoisoindol-2-yl)cyclopent-2-en-1-yl] acetate
CID 126666595
2-(2-amino-4-ethoxycyclobutyl)-3-methylideneisoindol-1-one
CID 66194764
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
azane;2-(3-methoxycyclobutyl)isoindole-1,3-dione
CID 138706686
methyl (2R,3S,4S)-2-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102157062
methyl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70503727
methyl (2R,4S)-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102435709
methyl 2-acetyl-6-ethoxy-5,6-dihydrooxazine-4-carboxylate
CID 11183794
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate
CID 16756063
methyl (2R,4S)-2-ethoxy-4-ethyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 23258005
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 641843) is methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate is CCO[C@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)C=C(C(=O)OC)O1.
What is the InChIKey of methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is AOLVBAWKTBCKKR-IINYFYTJSA-N. The full InChI is InChI=1S/C17H17NO6/c1-3-23-14-9-10(8-13(24-14)17(21)22-2)18-15(19)11-6-4-5-7-12(11)16(18)20/h4-8,10,14H,3,9H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 641843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).