6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole

C17H21NO4 — CID 67854137

IUPAC6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole
SMILESCN1CC2c3ccc4c(c3CCC2C1C1OCCO1)OCO4
InChIInChI=1S/C17H21NO4/c1-18-8-13-10-4-5-14-16(22-9-21-14)12(10)3-2-11(13)15(18)17-19-6-7-20-17/h4-5,11,13,15,17H,2-3,6-9H2,1H3
InChIKeyWSCOPSKHHABQAQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.75
Rot. Bonds1

About 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole

6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole (PubChem CID 67854137) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole
PubChem CID67854137
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole
SMILESCN1CC2c3ccc4c(c3CCC2C1C1OCCO1)OCO4
InChIInChI=1S/C17H21NO4/c1-18-8-13-10-4-5-14-16(22-9-21-14)12(10)3-2-11(13)15(18)17-19-6-7-20-17/h4-5,11,13,15,17H,2-3,6-9H2,1H3
InChIKeyWSCOPSKHHABQAQ-UHFFFAOYSA-N
XLogP1.75
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole?
The IUPAC name of 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole (CID 67854137) is 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole.
What is the SMILES notation for 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole?
The canonical SMILES for 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole is CN1CC2c3ccc4c(c3CCC2C1C1OCCO1)OCO4.
What is the InChIKey of 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole?
The InChIKey is WSCOPSKHHABQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18-8-13-10-4-5-14-16(22-9-21-14)12(10)3-2-11(13)15(18)17-19-6-7-20-17/h4-5,11,13,15,17H,2-3,6-9H2,1H3.
What are the key properties of 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole?
6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole has a molecular weight of 303.36 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-yl)-7-methyl-4,5,5a,6,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]isoindole is sourced from PubChem (CID 67854137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).