methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate

C14H20O4 — CID 71813292

IUPACmethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
SMILESCOC(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H20O4/c1-14(2)17-11-8-4-6-10(13(11)18-14)7-5-9-12(15)16-3/h4,6,8,11,13H,5,7,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyIZIMUWAWHYBHDA-WCQYABFASA-N
MW252.31 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate

methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate (PubChem CID 71813292) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
PubChem CID71813292
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
SMILESCOC(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H20O4/c1-14(2)17-11-8-4-6-10(13(11)18-14)7-5-9-12(15)16-3/h4,6,8,11,13H,5,7,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyIZIMUWAWHYBHDA-WCQYABFASA-N
XLogP2.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate with MolForge

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Related Compounds

Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate
CID 178021229
5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one
CID 11110538
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
Ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
CID 135043718
[(1S,17S)-12-methylidene-3-oxo-2-oxabicyclo[11.3.1]heptadec-13-en-10-yn-17-yl] acetate
CID 168330602
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
[(1R)-3-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-yl] acetate
CID 10977181
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
CID 71813625
methyl 2-(2-methoxyethoxy)-5,6-dihydro-4H-indene-1-carboxylate
CID 54356226
Ethyl 2-acetyloxy-2-(6,7-dihydrocyclopenta[c]pyran-5-yl)acetate
CID 57142865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
The IUPAC name of methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate (CID 71813292) is methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
The canonical SMILES for methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate is COC(=O)CCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
The InChIKey is IZIMUWAWHYBHDA-WCQYABFASA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2)17-11-8-4-6-10(13(11)18-14)7-5-9-12(15)16-3/h4,6,8,11,13H,5,7,9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate?
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate has a molecular weight of 252.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate is sourced from PubChem (CID 71813292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).