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

C16H15NO5 — CID 91524408

IUPAC(4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc3c(c1)OCCO3)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H15NO5/c18-15-13-10-3-4-11(22-10)14(13)16(19)17(15)8-1-2-9-12(7-8)21-6-5-20-9/h1-2,7,10-11,18-19H,3-6H2/t10-,11+
InChIKeyCWPIEFDWTZSNAS-PHIMTYICSA-N
MW301.30 g/mol
LogP2.57
Rot. Bonds1

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

(4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91524408) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91524408
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc3c(c1)OCCO3)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H15NO5/c18-15-13-10-3-4-11(22-10)14(13)16(19)17(15)8-1-2-9-12(7-8)21-6-5-20-9/h1-2,7,10-11,18-19H,3-6H2/t10-,11+
InChIKeyCWPIEFDWTZSNAS-PHIMTYICSA-N
XLogP2.57
TPSA73.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (CID 91524408) is (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccc3c(c1)OCCO3)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is CWPIEFDWTZSNAS-PHIMTYICSA-N. The full InChI is InChI=1S/C16H15NO5/c18-15-13-10-3-4-11(22-10)14(13)16(19)17(15)8-1-2-9-12(7-8)21-6-5-20-9/h1-2,7,10-11,18-19H,3-6H2/t10-,11+.
What are the key properties of (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 301.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91524408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).