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

C20H19NO3 — CID 90837817

IUPAC(4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3ccccc23)c1O
InChIInChI=1S/C20H19NO3/c1-19-10-11-20(2,24-19)16-15(19)17(22)21(18(16)23)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,22-23H,10-11H2,1-2H3/t19-,20+
InChIKeyMCEKDLLXPZJVCQ-BGYRXZFFSA-N
MW321.38 g/mol
LogP4.30
Rot. Bonds1

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

(4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90837817) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90837817
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3ccccc23)c1O
InChIInChI=1S/C20H19NO3/c1-19-10-11-20(2,24-19)16-15(19)17(22)21(18(16)23)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,22-23H,10-11H2,1-2H3/t19-,20+
InChIKeyMCEKDLLXPZJVCQ-BGYRXZFFSA-N
XLogP4.30
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90837817) is (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cccc3ccccc23)c1O.
What is the InChIKey of (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is MCEKDLLXPZJVCQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H19NO3/c1-19-10-11-20(2,24-19)16-15(19)17(22)21(18(16)23)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,22-23H,10-11H2,1-2H3/t19-,20+.
What are the key properties of (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 321.38 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4,7-dimethyl-2-naphthalen-1-yl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90837817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).