ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate

C17H24O6 — CID 154793066

IUPACethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate
SMILESCCOC(=O)/C=C1\C=C[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24O6/c1-6-19-12(18)9-11-7-8-17(10-20-15(2,3)23-17)14-13(11)21-16(4,5)22-14/h7-9,13-14H,6,10H2,1-5H3/b11-9+/t13-,14-,17+/m0/s1
InChIKeyGVVHQFKOUDDGRE-BAZAZJHESA-N
MW324.37 g/mol
LogP2.09
Rot. Bonds2

About ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate

ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate (PubChem CID 154793066) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate
PubChem CID154793066
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nameethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate
SMILESCCOC(=O)/C=C1\C=C[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24O6/c1-6-19-12(18)9-11-7-8-17(10-20-15(2,3)23-17)14-13(11)21-16(4,5)22-14/h7-9,13-14H,6,10H2,1-5H3/b11-9+/t13-,14-,17+/m0/s1
InChIKeyGVVHQFKOUDDGRE-BAZAZJHESA-N
XLogP2.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate 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 ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate (CID 154793066) is ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate is CCOC(=O)/C=C1\C=C[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate?
The InChIKey is GVVHQFKOUDDGRE-BAZAZJHESA-N. The full InChI is InChI=1S/C17H24O6/c1-6-19-12(18)9-11-7-8-17(10-20-15(2,3)23-17)14-13(11)21-16(4,5)22-14/h7-9,13-14H,6,10H2,1-5H3/b11-9+/t13-,14-,17+/m0/s1.
What are the key properties of ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate?
ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate has a molecular weight of 324.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate is sourced from PubChem (CID 154793066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).