8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C21H18O6 — CID 984023

IUPAC8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCc1oc2c3c(ccc2c(=O)c1-c1ccc2c(c1)OCCCO2)OCCO3
InChIInChI=1S/C21H18O6/c1-12-18(13-3-5-15-17(11-13)24-8-2-7-23-15)19(22)14-4-6-16-21(20(14)27-12)26-10-9-25-16/h3-6,11H,2,7-10H2,1H3
InChIKeyWKRRJEHWKAFNAT-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.70
Rot. Bonds1

About 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 984023) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID984023
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCc1oc2c3c(ccc2c(=O)c1-c1ccc2c(c1)OCCCO2)OCCO3
InChIInChI=1S/C21H18O6/c1-12-18(13-3-5-15-17(11-13)24-8-2-7-23-15)19(22)14-4-6-16-21(20(14)27-12)26-10-9-25-16/h3-6,11H,2,7-10H2,1H3
InChIKeyWKRRJEHWKAFNAT-UHFFFAOYSA-N
XLogP3.70
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 911271
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
7-[(4-bromophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4628319
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
CID 3825117
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2-methylchromen-4-one
CID 4628126
7-[(2-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one
CID 4627344
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2830452
7-[(2,6-dichlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-6-propylchromen-4-one
CID 4627839
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one
CID 7154958
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 89198898

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (CID 984023) is 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is Cc1oc2c3c(ccc2c(=O)c1-c1ccc2c(c1)OCCCO2)OCCO3.
What is the InChIKey of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is WKRRJEHWKAFNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12-18(13-3-5-15-17(11-13)24-8-2-7-23-15)19(22)14-4-6-16-21(20(14)27-12)26-10-9-25-16/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 366.37 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 984023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).