tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate

C24H34O8 — CID 54576551

IUPACtetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@](C)(C(=O)OCC)[C@@H]1C(=O)OCC
InChIInChI=1S/C24H34O8/c1-8-29-19(25)18-15(6)14(5)16-12-24(21(27)31-10-3,22(28)32-11-4)13-17(16)23(18,7)20(26)30-9-2/h16-18H,5-6,8-13H2,1-4,7H3/t16-,17+,18-,23-/m0/s1
InChIKeyGMLCEEHZDQTFGH-FXKZBUDASA-N
MW450.53 g/mol
LogP3.00
Rot. Bonds8

About tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate

tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate (PubChem CID 54576551) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
PubChem CID54576551
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Nametetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@](C)(C(=O)OCC)[C@@H]1C(=O)OCC
InChIInChI=1S/C24H34O8/c1-8-29-19(25)18-15(6)14(5)16-12-24(21(27)31-10-3,22(28)32-11-4)13-17(16)23(18,7)20(26)30-9-2/h16-18H,5-6,8-13H2,1-4,7H3/t16-,17+,18-,23-/m0/s1
InChIKeyGMLCEEHZDQTFGH-FXKZBUDASA-N
XLogP3.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate 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

4-O-tert-butyl 2-O,2-O',5-O-triethyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311243
2-O,2-O',5-O-triethyl 4-O-methyl (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 134946601
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-methyl (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 134947948
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) (3aS,4R,5R,7aR)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 72198123
5-O-tert-butyl 2-O,2-O'-diethyl 4-O-(2,2,2-trifluoroethyl) 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
CID 102113482
2-O,2-O',5-O-triethyl 4-O-(2,2,2-trifluoroethyl) (3aR,4S,5S,7aR)-6,7-dimethylidene-1,3,3a,4,5,7a-hexahydroindene-2,2,4,5-tetracarboxylate
CID 102311244
tetramethyl (1R,3aS,5aR,8aS,8bS)-8-methylidene-1-prop-1-en-2-yl-2,3a,4,5,5a,7,8a,8b-octahydro-1H-as-indacene-3,3,6,6-tetracarboxylate
CID 102180271
methyl 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-2-oxooxolane-3-carboxylate;yttrium
CID 59051143
Tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate
CID 15156020
Tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
CID 15156021
Tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
CID 15156022

Frequently Asked Questions

What is the IUPAC name of tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate?
The IUPAC name of tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate (CID 54576551) is tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate?
The canonical SMILES for tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate is C=C1C(=C)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]2[C@](C)(C(=O)OCC)[C@@H]1C(=O)OCC.
What is the InChIKey of tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate?
The InChIKey is GMLCEEHZDQTFGH-FXKZBUDASA-N. The full InChI is InChI=1S/C24H34O8/c1-8-29-19(25)18-15(6)14(5)16-12-24(21(27)31-10-3,22(28)32-11-4)13-17(16)23(18,7)20(26)30-9-2/h16-18H,5-6,8-13H2,1-4,7H3/t16-,17+,18-,23-/m0/s1.
What are the key properties of tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate?
tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate has a molecular weight of 450.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (3aR,4S,5R,7aR)-4-methyl-6,7-dimethylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 54576551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).