2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone

C14H16O4 — CID 81330292

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
SMILESCC1CCC(C(=O)c2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C14H16O4/c1-9-2-4-12(18-9)14(15)10-3-5-11-13(8-10)17-7-6-16-11/h3,5,8-9,12H,2,4,6-7H2,1H3
InChIKeyKWIXLNIUNQFWOI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.21
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone (PubChem CID 81330292) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
PubChem CID81330292
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
SMILESCC1CCC(C(=O)c2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C14H16O4/c1-9-2-4-12(18-9)14(15)10-3-5-11-13(8-10)17-7-6-16-11/h3,5,8-9,12H,2,4,6-7H2,1H3
InChIKeyKWIXLNIUNQFWOI-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
CID 81330010
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
(3-ethylphenyl)-(5-methyloxolan-2-yl)methanone
CID 115788879
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116587227
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 844450

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone (CID 81330292) is 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone is CC1CCC(C(=O)c2ccc3c(c2)OCCO3)O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone?
The InChIKey is KWIXLNIUNQFWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-2-4-12(18-9)14(15)10-3-5-11-13(8-10)17-7-6-16-11/h3,5,8-9,12H,2,4,6-7H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone has a molecular weight of 248.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone is sourced from PubChem (CID 81330292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).