[(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate

C18H16BrNO5 — CID 91278816

IUPAC[(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@]12C=C[C@H](O1)c1c2c(O)n(-c2ccc(Br)c(C)c2)c1O
InChIInChI=1S/C18H16BrNO5/c1-9-7-11(3-4-12(9)19)20-16(22)14-13-5-6-18(25-13,8-24-10(2)21)15(14)17(20)23/h3-7,13,22-23H,8H2,1-2H3/t13-,18-/m0/s1
InChIKeyOPBHNWVEJUIZEC-UGSOOPFHSA-N
MW406.23 g/mol
LogP3.36
Rot. Bonds3

About [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate

[(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate (PubChem CID 91278816) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate
PubChem CID91278816
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name[(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@]12C=C[C@H](O1)c1c2c(O)n(-c2ccc(Br)c(C)c2)c1O
InChIInChI=1S/C18H16BrNO5/c1-9-7-11(3-4-12(9)19)20-16(22)14-13-5-6-18(25-13,8-24-10(2)21)15(14)17(20)23/h3-7,13,22-23H,8H2,1-2H3/t13-,18-/m0/s1
InChIKeyOPBHNWVEJUIZEC-UGSOOPFHSA-N
XLogP3.36
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
The IUPAC name of [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate (CID 91278816) is [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
The canonical SMILES for [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate is CC(=O)OC[C@]12C=C[C@H](O1)c1c2c(O)n(-c2ccc(Br)c(C)c2)c1O.
What is the InChIKey of [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
The InChIKey is OPBHNWVEJUIZEC-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-9-7-11(3-4-12(9)19)20-16(22)14-13-5-6-18(25-13,8-24-10(2)21)15(14)17(20)23/h3-7,13,22-23H,8H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
[(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate has a molecular weight of 406.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-2-(4-bromo-3-methylphenyl)-1,3-dihydroxy-7H-4,7-epoxyisoindol-4-yl]methyl acetate is sourced from PubChem (CID 91278816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).