ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate

C20H36O3Si — CID 56956557

IUPACethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
SMILESCCOC(=O)C1=C[C@]2(C)[C@H](C1)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C
InChIInChI=1S/C20H36O3Si/c1-9-22-18(21)15-11-16-12-17(10-14(2)20(16,6)13-15)23-24(7,8)19(3,4)5/h13-14,16-17H,9-12H2,1-8H3/t14-,16-,17+,20+/m1/s1
InChIKeyZURJAGFYYVTXGC-PYQAKABTSA-N
MW352.59 g/mol
LogP5.32
Rot. Bonds4

About ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate

ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate (PubChem CID 56956557) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
PubChem CID56956557
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
SMILESCCOC(=O)C1=C[C@]2(C)[C@H](C1)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C
InChIInChI=1S/C20H36O3Si/c1-9-22-18(21)15-11-16-12-17(10-14(2)20(16,6)13-15)23-24(7,8)19(3,4)5/h13-14,16-17H,9-12H2,1-8H3/t14-,16-,17+,20+/m1/s1
InChIKeyZURJAGFYYVTXGC-PYQAKABTSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate 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

(3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione
CID 25016668
(4aS,5R,8aR,9aR)-3,4a,5-trimethyl-5,8a,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
CID 15479711
methyl 2-[(5S,6S,7aR)-6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]prop-2-enoate
CID 163066280
[(1R,2R,4aS,5R,8aS)-5-[2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 171346690
(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione
CID 11499720
dimethyl (3aR,4R,5S,7aR)-3a-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate
CID 162960665
Deoxysericealactone
CID 538432
methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-6-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11397756
3-[2-[(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohexyl]ethyl]-2H-furan-5-one
CID 76323216
methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate
CID 101036869
(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 25052807
(3aS,4R,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 102481960

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The IUPAC name of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate (CID 56956557) is ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate is CCOC(=O)C1=C[C@]2(C)[C@H](C1)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C.
What is the InChIKey of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
The InChIKey is ZURJAGFYYVTXGC-PYQAKABTSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-9-22-18(21)15-11-16-12-17(10-14(2)20(16,6)13-15)23-24(7,8)19(3,4)5/h13-14,16-17H,9-12H2,1-8H3/t14-,16-,17+,20+/m1/s1.
What are the key properties of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate?
ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate has a molecular weight of 352.59 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate is sourced from PubChem (CID 56956557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).