methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate

C15H22O4 — CID 71813624

IUPACmethyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H22O4/c1-15(2)18-12-9-6-8-11(14(12)19-15)7-4-5-10-13(16)17-3/h6,8-9,12,14H,4-5,7,10H2,1-3H3/t12-,14+/m0/s1
InChIKeyOFIYRSSWWFYKPQ-GXTWGEPZSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds5

About methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate

methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate (PubChem CID 71813624) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
PubChem CID71813624
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H22O4/c1-15(2)18-12-9-6-8-11(14(12)19-15)7-4-5-10-13(16)17-3/h6,8-9,12,14H,4-5,7,10H2,1-3H3/t12-,14+/m0/s1
InChIKeyOFIYRSSWWFYKPQ-GXTWGEPZSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate 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
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
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 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate (CID 71813624) is methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate is COC(=O)CCCCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate?
The InChIKey is OFIYRSSWWFYKPQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2)18-12-9-6-8-11(14(12)19-15)7-4-5-10-13(16)17-3/h6,8-9,12,14H,4-5,7,10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate?
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate has a molecular weight of 266.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate is sourced from PubChem (CID 71813624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).