ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate

C17H26O4 — CID 147643757

IUPACethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1/C[C@@]2(C)CC3(C[C@@]2(C)C1)OCCO3
InChIInChI=1S/C17H26O4/c1-5-19-14(18)12(2)13-8-15(3)10-17(20-6-7-21-17)11-16(15,4)9-13/h5-11H2,1-4H3/b13-12-/t15-,16+/m0/s1
InChIKeyGIDJIENOHFOWLJ-UPJGQAATSA-N
MW294.39 g/mol
LogP3.21
Rot. Bonds2

About ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate

ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate (PubChem CID 147643757) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate
PubChem CID147643757
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1/C[C@@]2(C)CC3(C[C@@]2(C)C1)OCCO3
InChIInChI=1S/C17H26O4/c1-5-19-14(18)12(2)13-8-15(3)10-17(20-6-7-21-17)11-16(15,4)9-13/h5-11H2,1-4H3/b13-12-/t15-,16+/m0/s1
InChIKeyGIDJIENOHFOWLJ-UPJGQAATSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5,5-dimethylthian-3-ylidene)propanoate
CID 104503803
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate
CID 132565858
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
ethyl (2Z)-2-(2,5-dioxoimidazolidin-4-ylidene)propanoate
CID 15716915
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethyl 2-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155087803
ethyl 2-[(3'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155016731
ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate
CID 134937672
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate?
The IUPAC name of ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate (CID 147643757) is ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate?
The canonical SMILES for ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate is CCOC(=O)/C(C)=C1/C[C@@]2(C)CC3(C[C@@]2(C)C1)OCCO3.
What is the InChIKey of ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate?
The InChIKey is GIDJIENOHFOWLJ-UPJGQAATSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-19-14(18)12(2)13-8-15(3)10-17(20-6-7-21-17)11-16(15,4)9-13/h5-11H2,1-4H3/b13-12-/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate?
ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate has a molecular weight of 294.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,6aS)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ylidene]propanoate is sourced from PubChem (CID 147643757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).