diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

C17H24O4 — CID 135068045

IUPACdiethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESC/C=C1/CC=C[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C17H24O4/c1-4-12-8-7-9-13-10-17(11-14(12)13,15(18)20-5-2)16(19)21-6-3/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/b12-4-/t13-,14+/m0/s1
InChIKeyWGGNLHBYUOEAHW-IZWIXQHKSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds4

About diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 135068045) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID135068045
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESC/C=C1/CC=C[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C17H24O4/c1-4-12-8-7-9-13-10-17(11-14(12)13,15(18)20-5-2)16(19)21-6-3/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/b12-4-/t13-,14+/m0/s1
InChIKeyWGGNLHBYUOEAHW-IZWIXQHKSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate with MolForge

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Related Compounds

Dehydroherbadysinolide
CID 15884891
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247
Formipiniate A
CID 170988265
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 135068045) is diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is C/C=C1/CC=C[C@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is WGGNLHBYUOEAHW-IZWIXQHKSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-12-8-7-9-13-10-17(11-14(12)13,15(18)20-5-2)16(19)21-6-3/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/b12-4-/t13-,14+/m0/s1.
What are the key properties of diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,4Z,7aR)-4-ethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 135068045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).