(4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C20H18BrNO3 — CID 91303676

IUPAC(4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3c(Br)cccc23)c1O
InChIInChI=1S/C20H18BrNO3/c1-19-9-10-20(2,25-19)16-15(19)17(23)22(18(16)24)14-8-4-5-11-12(14)6-3-7-13(11)21/h3-8,23-24H,9-10H2,1-2H3/t19-,20+
InChIKeyUEOAMVLIPYUXGS-BGYRXZFFSA-N
MW400.27 g/mol
LogP5.06
Rot. Bonds1

About (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91303676) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91303676
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3c(Br)cccc23)c1O
InChIInChI=1S/C20H18BrNO3/c1-19-9-10-20(2,25-19)16-15(19)17(23)22(18(16)24)14-8-4-5-11-12(14)6-3-7-13(11)21/h3-8,23-24H,9-10H2,1-2H3/t19-,20+
InChIKeyUEOAMVLIPYUXGS-BGYRXZFFSA-N
XLogP5.06
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91303676) is (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3c(Br)cccc23)c1O.
What is the InChIKey of (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is UEOAMVLIPYUXGS-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-19-9-10-20(2,25-19)16-15(19)17(23)22(18(16)24)14-8-4-5-11-12(14)6-3-7-13(11)21/h3-8,23-24H,9-10H2,1-2H3/t19-,20+.
What are the key properties of (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 400.27 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-(5-bromonaphthalen-1-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91303676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).