6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene

C15H22O4 — CID 101443188

IUPAC6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene
SMILESCOCC1=C(C2=CCOC(C)(C)OC2)C2CCOC12
InChIInChI=1S/C15H22O4/c1-15(2)18-7-4-10(8-19-15)13-11-5-6-17-14(11)12(13)9-16-3/h4,11,14H,5-9H2,1-3H3
InChIKeyLYNRLWQWBCXTCE-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.06
Rot. Bonds3

About 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene

6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene (PubChem CID 101443188) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene.

Molecular Properties

Compound Name6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene
PubChem CID101443188
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene
SMILESCOCC1=C(C2=CCOC(C)(C)OC2)C2CCOC12
InChIInChI=1S/C15H22O4/c1-15(2)18-7-4-10(8-19-15)13-11-5-6-17-14(11)12(13)9-16-3/h4,11,14H,5-9H2,1-3H3
InChIKeyLYNRLWQWBCXTCE-UHFFFAOYSA-N
XLogP2.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene?
The IUPAC name of 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene (CID 101443188) is 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene.
What is the SMILES notation for 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene?
The canonical SMILES for 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene is COCC1=C(C2=CCOC(C)(C)OC2)C2CCOC12.
What is the InChIKey of 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene?
The InChIKey is LYNRLWQWBCXTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2)18-7-4-10(8-19-15)13-11-5-6-17-14(11)12(13)9-16-3/h4,11,14H,5-9H2,1-3H3.
What are the key properties of 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene?
6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene has a molecular weight of 266.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyl-4,7-dihydro-1,3-dioxepin-5-yl)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]hept-6-ene is sourced from PubChem (CID 101443188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).