ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate

C17H28O6 — CID 67806513

IUPACethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate
SMILESCCOC(=O)CC1CC2OC(C)(C)OC2CC1CC(=O)OCC
InChIInChI=1S/C17H28O6/c1-5-20-15(18)9-11-7-13-14(23-17(3,4)22-13)8-12(11)10-16(19)21-6-2/h11-14H,5-10H2,1-4H3
InChIKeyFQAVXJCESFVWLV-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate

ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate (PubChem CID 67806513) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate
PubChem CID67806513
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nameethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate
SMILESCCOC(=O)CC1CC2OC(C)(C)OC2CC1CC(=O)OCC
InChIInChI=1S/C17H28O6/c1-5-20-15(18)9-11-7-13-14(23-17(3,4)22-13)8-12(11)10-16(19)21-6-2/h11-14H,5-10H2,1-4H3
InChIKeyFQAVXJCESFVWLV-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate with MolForge

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
(m-anisoyl)methyl 2H-1,3-benzodioxole-5-carboxylate
CID 175646617
2,2-Dimethylhexahydrofuro[3,4-f][1,3]benzodioxol-5(3aH)-one
CID 369600
2,2-Difluoro-2-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexane]-1'-ylacetate
CID 156684874
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 174434464
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
CID 102179769
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
CID 162415430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate?
The IUPAC name of ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate (CID 67806513) is ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate is CCOC(=O)CC1CC2OC(C)(C)OC2CC1CC(=O)OCC.
What is the InChIKey of ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate?
The InChIKey is FQAVXJCESFVWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-5-20-15(18)9-11-7-13-14(23-17(3,4)22-13)8-12(11)10-16(19)21-6-2/h11-14H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate?
ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate has a molecular weight of 328.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]acetate is sourced from PubChem (CID 67806513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).