methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C28H48O6Si — CID 11489069

IUPACmethyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C1=C(CC(OC)OC)C(=O)CC[C@@H]12
InChIInChI=1S/C28H48O6Si/c1-26(2,3)35(9,10)34-21-17-22-27(4,14-11-15-28(22,5)25(30)33-8)19-12-13-20(29)18(24(19)21)16-23(31-6)32-7/h19,21-23H,11-17H2,1-10H3/t19-,21+,22+,27+,28-/m0/s1
InChIKeyXITNZGJMTMXKPT-LXHAIPQZSA-N
MW508.77 g/mol
LogP6.05
Rot. Bonds7

About methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 11489069) has the molecular formula C28H48O6Si and a molecular weight of 508.77 g/mol. Its IUPAC name is methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID11489069
Molecular FormulaC28H48O6Si
Molecular Weight508.77 g/mol
Exact Mass508.32
IUPAC Namemethyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C1=C(CC(OC)OC)C(=O)CC[C@@H]12
InChIInChI=1S/C28H48O6Si/c1-26(2,3)35(9,10)34-21-17-22-27(4,14-11-15-28(22,5)25(30)33-8)19-12-13-20(29)18(24(19)21)16-23(31-6)32-7/h19,21-23H,11-17H2,1-10H3/t19-,21+,22+,27+,28-/m0/s1
InChIKeyXITNZGJMTMXKPT-LXHAIPQZSA-N
XLogP6.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 11489069) is methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C1=C(CC(OC)OC)C(=O)CC[C@@H]12.
What is the InChIKey of methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is XITNZGJMTMXKPT-LXHAIPQZSA-N. The full InChI is InChI=1S/C28H48O6Si/c1-26(2,3)35(9,10)34-21-17-22-27(4,14-11-15-28(22,5)25(30)33-8)19-12-13-20(29)18(24(19)21)16-23(31-6)32-7/h19,21-23H,11-17H2,1-10H3/t19-,21+,22+,27+,28-/m0/s1.
What are the key properties of methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 508.77 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,4bR,9R,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(2,2-dimethoxyethyl)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 11489069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).