ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate

C23H40O5Si — CID 135035102

IUPACethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@@H]1CC[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C23H40O5Si/c1-9-26-20(25)23-13-15(28-29(7,8)21(2,3)4)12-22(5,6)18(23)11-10-16-17(23)14-27-19(16)24/h15-18H,9-14H2,1-8H3/t15-,16-,17-,18-,23-/m0/s1
InChIKeyQHSJLAMBVJYUBV-IUUWJXCHSA-N
MW424.65 g/mol
LogP4.95
Rot. Bonds4

About ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate

ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate (PubChem CID 135035102) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
PubChem CID135035102
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Nameethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@@H]1CC[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C23H40O5Si/c1-9-26-20(25)23-13-15(28-29(7,8)21(2,3)4)12-22(5,6)18(23)11-10-16-17(23)14-27-19(16)24/h15-18H,9-14H2,1-8H3/t15-,16-,17-,18-,23-/m0/s1
InChIKeyQHSJLAMBVJYUBV-IUUWJXCHSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
The IUPAC name of ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate (CID 135035102) is ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate.
What is the SMILES notation for ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
The canonical SMILES for ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate is CCOC(=O)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@@H]1CC[C@@H]1C(=O)OC[C@@H]12.
What is the InChIKey of ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
The InChIKey is QHSJLAMBVJYUBV-IUUWJXCHSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-9-26-20(25)23-13-15(28-29(7,8)21(2,3)4)12-22(5,6)18(23)11-10-16-17(23)14-27-19(16)24/h15-18H,9-14H2,1-8H3/t15-,16-,17-,18-,23-/m0/s1.
What are the key properties of ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate has a molecular weight of 424.65 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5aS,8S,9aR,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate is sourced from PubChem (CID 135035102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).