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

C20H36O4Si — CID 56956398

IUPACethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1=O
InChIInChI=1S/C20H36O4Si/c1-9-23-18(22)16-12-14-11-15(24-25(7,8)19(3,4)5)10-13(2)20(14,6)17(16)21/h13-16H,9-12H2,1-8H3/t13-,14+,15+,16?,20+/m1/s1
InChIKeyCOXDZLJCAZNTLG-OVMUQZBFSA-N
MW368.59 g/mol
LogP4.58
Rot. Bonds4

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

ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (PubChem CID 56956398) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
PubChem CID56956398
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Nameethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1=O
InChIInChI=1S/C20H36O4Si/c1-9-23-18(22)16-12-14-11-15(24-25(7,8)19(3,4)5)10-13(2)20(14,6)17(16)21/h13-16H,9-12H2,1-8H3/t13-,14+,15+,16?,20+/m1/s1
InChIKeyCOXDZLJCAZNTLG-OVMUQZBFSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (CID 56956398) is ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is CCOC(=O)C1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)[C@]2(C)C1=O.
What is the InChIKey of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The InChIKey is COXDZLJCAZNTLG-OVMUQZBFSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-9-23-18(22)16-12-14-11-15(24-25(7,8)19(3,4)5)10-13(2)20(14,6)17(16)21/h13-16H,9-12H2,1-8H3/t13-,14+,15+,16?,20+/m1/s1.
What are the key properties of ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate has a molecular weight of 368.59 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 56956398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).