(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile

C23H37NO2Si — CID 10318051

IUPAC(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile
SMILESC[C@@H]1C=CC[C@]2(C)[C@H]3CCC(=O)C[C@@]3(C#N)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C23H37NO2Si/c1-16-9-8-12-22(5)18(16)13-20(26-27(6,7)21(2,3)4)23(15-24)14-17(25)10-11-19(22)23/h8-9,16,18-20H,10-14H2,1-7H3/t16-,18+,19-,20-,22+,23+/m1/s1
InChIKeyJCFFCIVSOLEBIW-HHULTKIHSA-N
MW387.64 g/mol
LogP5.88
Rot. Bonds2

About (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile

(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile (PubChem CID 10318051) has the molecular formula C23H37NO2Si and a molecular weight of 387.64 g/mol. Its IUPAC name is (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile.

Molecular Properties

Compound Name(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile
PubChem CID10318051
Molecular FormulaC23H37NO2Si
Molecular Weight387.64 g/mol
Exact Mass387.26
IUPAC Name(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile
SMILESC[C@@H]1C=CC[C@]2(C)[C@H]3CCC(=O)C[C@@]3(C#N)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C23H37NO2Si/c1-16-9-8-12-22(5)18(16)13-20(26-27(6,7)21(2,3)4)23(15-24)14-17(25)10-11-19(22)23/h8-9,16,18-20H,10-14H2,1-7H3/t16-,18+,19-,20-,22+,23+/m1/s1
InChIKeyJCFFCIVSOLEBIW-HHULTKIHSA-N
XLogP5.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile with MolForge

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Related Compounds

(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
CID 23584626
(5S,8S,9R,10S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10319182
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 91749067
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(1R,2S,3R,6R,7S,9R,10S,12S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-4,11-dione
CID 10812852
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile?
The IUPAC name of (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile (CID 10318051) is (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile.
What is the SMILES notation for (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile?
The canonical SMILES for (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile is C[C@@H]1C=CC[C@]2(C)[C@H]3CCC(=O)C[C@@]3(C#N)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]12.
What is the InChIKey of (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile?
The InChIKey is JCFFCIVSOLEBIW-HHULTKIHSA-N. The full InChI is InChI=1S/C23H37NO2Si/c1-16-9-8-12-22(5)18(16)13-20(26-27(6,7)21(2,3)4)23(15-24)14-17(25)10-11-19(22)23/h8-9,16,18-20H,10-14H2,1-7H3/t16-,18+,19-,20-,22+,23+/m1/s1.
What are the key properties of (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile?
(1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile has a molecular weight of 387.64 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,8aR,9R,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-oxo-4,4b,5,6,8,9,10,10a-octahydro-1H-phenanthrene-8a-carbonitrile is sourced from PubChem (CID 10318051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).