tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane

C30H46O7 — CID 159036730

IUPACtert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane
SMILESC.C.CC(C)(C)OC(=O)Cc1cccc2c1COC(C)(C)O2.CC1(C)OCc2c(CCO)cccc2O1
InChIInChI=1S/C16H22O4.C12H16O3.2CH4/c1-15(2,3)20-14(17)9-11-7-6-8-13-12(11)10-18-16(4,5)19-13;1-12(2)14-8-10-9(6-7-13)4-3-5-11(10)15-12;;/h6-8H,9-10H2,1-5H3;3-5,13H,6-8H2,1-2H3;2*1H4
InChIKeyJVNWMRYODYVJJN-UHFFFAOYSA-N
MW518.69 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane

tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane (PubChem CID 159036730) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane
PubChem CID159036730
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Nametert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane
SMILESC.C.CC(C)(C)OC(=O)Cc1cccc2c1COC(C)(C)O2.CC1(C)OCc2c(CCO)cccc2O1
InChIInChI=1S/C16H22O4.C12H16O3.2CH4/c1-15(2,3)20-14(17)9-11-7-6-8-13-12(11)10-18-16(4,5)19-13;1-12(2)14-8-10-9(6-7-13)4-3-5-11(10)15-12;;/h6-8H,9-10H2,1-5H3;3-5,13H,6-8H2,1-2H3;2*1H4
InChIKeyJVNWMRYODYVJJN-UHFFFAOYSA-N
XLogP6.35
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane 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 tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane?
The IUPAC name of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane (CID 159036730) is tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane.
What is the SMILES notation for tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane?
The canonical SMILES for tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane is C.C.CC(C)(C)OC(=O)Cc1cccc2c1COC(C)(C)O2.CC1(C)OCc2c(CCO)cccc2O1.
What is the InChIKey of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane?
The InChIKey is JVNWMRYODYVJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C12H16O3.2CH4/c1-15(2,3)20-14(17)9-11-7-6-8-13-12(11)10-18-16(4,5)19-13;1-12(2)14-8-10-9(6-7-13)4-3-5-11(10)15-12;;/h6-8H,9-10H2,1-5H3;3-5,13H,6-8H2,1-2H3;2*1H4.
What are the key properties of tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane?
tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane has a molecular weight of 518.69 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)acetate;2-(2,2-dimethyl-4H-1,3-benzodioxin-5-yl)ethanol;methane is sourced from PubChem (CID 159036730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).