(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone

C16H20O4 — CID 81330010

IUPAC(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
SMILESCC1COc2ccc(C(=O)C3CCC(C)O3)cc2OC1
InChIInChI=1S/C16H20O4/c1-10-8-18-13-6-4-12(7-15(13)19-9-10)16(17)14-5-3-11(2)20-14/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3
InChIKeyKLNUCQZGRZUHBS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.84
Rot. Bonds2

About (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone (PubChem CID 81330010) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
PubChem CID81330010
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
SMILESCC1COc2ccc(C(=O)C3CCC(C)O3)cc2OC1
InChIInChI=1S/C16H20O4/c1-10-8-18-13-6-4-12(7-15(13)19-9-10)16(17)14-5-3-11(2)20-14/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3
InChIKeyKLNUCQZGRZUHBS-UHFFFAOYSA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
CID 112616472
4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
CID 77054967
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
CID 114819642
(4-ethoxyphenyl)-(5-methyloxolan-2-yl)methanone
CID 81330105
(5-methyloxolan-2-yl)-(2,4,5-trimethylphenyl)methanone
CID 114975854
(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 65237310
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
N-methyl-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-methyloxolan-2-yl)methanamine
CID 81329816
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone?
The IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone (CID 81330010) is (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone.
What is the SMILES notation for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone?
The canonical SMILES for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone is CC1COc2ccc(C(=O)C3CCC(C)O3)cc2OC1.
What is the InChIKey of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone?
The InChIKey is KLNUCQZGRZUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-8-18-13-6-4-12(7-15(13)19-9-10)16(17)14-5-3-11(2)20-14/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3.
What are the key properties of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone?
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone has a molecular weight of 276.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone is sourced from PubChem (CID 81330010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).