(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol

C16H16BrNO3 — CID 91381566

IUPAC(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@H]3O2)ccc1Br
InChIInChI=1S/C16H16BrNO3/c1-8-7-9(3-4-10(8)17)18-14(19)12-11-5-6-16(2,21-11)13(12)15(18)20/h3-4,7,11,19-20H,5-6H2,1-2H3/t11-,16+/m1/s1
InChIKeyTYISFOBPLWDACN-BZNIZROVSA-N
MW350.21 g/mol
LogP4.04
Rot. Bonds1

About (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol

(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 91381566) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID91381566
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@H]3O2)ccc1Br
InChIInChI=1S/C16H16BrNO3/c1-8-7-9(3-4-10(8)17)18-14(19)12-11-5-6-16(2,21-11)13(12)15(18)20/h3-4,7,11,19-20H,5-6H2,1-2H3/t11-,16+/m1/s1
InChIKeyTYISFOBPLWDACN-BZNIZROVSA-N
XLogP4.04
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (CID 91381566) is (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is Cc1cc(-n2c(O)c3c(c2O)[C@]2(C)CC[C@H]3O2)ccc1Br.
What is the InChIKey of (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is TYISFOBPLWDACN-BZNIZROVSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-8-7-9(3-4-10(8)17)18-14(19)12-11-5-6-16(2,21-11)13(12)15(18)20/h3-4,7,11,19-20H,5-6H2,1-2H3/t11-,16+/m1/s1.
What are the key properties of (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol has a molecular weight of 350.21 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91381566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).