ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate

C18H17NO6 — CID 99735221

IUPACethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1
InChIInChI=1S/C18H17NO6/c1-2-24-17(23)10-4-3-5-11(8-10)19-15(21)13-12-6-7-18(9-20,25-12)14(13)16(19)22/h3-8,12-14,20H,2,9H2,1H3/t12-,13+,14-,18-/m0/s1
InChIKeyYKMYKCXKWNJOEN-AHXJXLJNSA-N
MW343.34 g/mol
LogP0.67
Rot. Bonds4

About ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate

ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 99735221) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID99735221
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Nameethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1
InChIInChI=1S/C18H17NO6/c1-2-24-17(23)10-4-3-5-11(8-10)19-15(21)13-12-6-7-18(9-20,25-12)14(13)16(19)22/h3-8,12-14,20H,2,9H2,1H3/t12-,13+,14-,18-/m0/s1
InChIKeyYKMYKCXKWNJOEN-AHXJXLJNSA-N
XLogP0.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 124541680
ethyl 4-[(3aR,4S,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715009
ethyl 5-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 40589462
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(3-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98183845
[3-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 39358435
[3-[(3aS,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98593239
ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
CID 100811378
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496
(3aS,4S,7R,7aR)-2-(3-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1241079
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99724008
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98211632
[(3aR,4S,7R,7aR)-2-(3-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 51420728

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (CID 99735221) is ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1.
What is the InChIKey of ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is YKMYKCXKWNJOEN-AHXJXLJNSA-N. The full InChI is InChI=1S/C18H17NO6/c1-2-24-17(23)10-4-3-5-11(8-10)19-15(21)13-12-6-7-18(9-20,25-12)14(13)16(19)22/h3-8,12-14,20H,2,9H2,1H3/t12-,13+,14-,18-/m0/s1.
What are the key properties of ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 343.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 99735221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).