[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate

C18H17NO6 — CID 126304367

IUPAC[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(COC(C)=O)C=C[C@H]2O1
InChIInChI=1S/C18H17NO6/c1-10(20)24-9-18-8-7-13(25-18)14-15(18)17(22)19(16(14)21)11-5-3-4-6-12(11)23-2/h3-8,13-15H,9H2,1-2H3/t13-,14-,15+,18+/m1/s1
InChIKeyNWSMLAXGOOACII-BSXFFOKHSA-N
MW343.34 g/mol
LogP1.07
Rot. Bonds4

About [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate

[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate (PubChem CID 126304367) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
PubChem CID126304367
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(COC(C)=O)C=C[C@H]2O1
InChIInChI=1S/C18H17NO6/c1-10(20)24-9-18-8-7-13(25-18)14-15(18)17(22)19(16(14)21)11-5-3-4-6-12(11)23-2/h3-8,13-15H,9H2,1-2H3/t13-,14-,15+,18+/m1/s1
InChIKeyNWSMLAXGOOACII-BSXFFOKHSA-N
XLogP1.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126295405
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 23310343
[(3aR,4S,7R,7aR)-2-(3-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 51420728
[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126283668
[(3aS,4S,7R,7aR)-1,3-dioxo-2-pyridin-3-yl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126300697
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 129427956
[(3aS,4R,7R,7aR)-2-(4-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126311922
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302
[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305
(3aR,4R,7S,7aR)-2-(5-acetyl-2-methoxyphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11881705

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate (CID 126304367) is [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate is COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(COC(C)=O)C=C[C@H]2O1.
What is the InChIKey of [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The InChIKey is NWSMLAXGOOACII-BSXFFOKHSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10(20)24-9-18-8-7-13(25-18)14-15(18)17(22)19(16(14)21)11-5-3-4-6-12(11)23-2/h3-8,13-15H,9H2,1-2H3/t13-,14-,15+,18+/m1/s1.
What are the key properties of [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate has a molecular weight of 343.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate is sourced from PubChem (CID 126304367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).