(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one

C26H45BrO5Si — CID 134876363

IUPAC(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one
SMILESCCOC(CBr)O[C@@H]1C[C@H]2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H]2CC(=O)C=C[C@@]21CO
InChIInChI=1S/C26H45BrO5Si/c1-8-30-23(16-27)31-22-14-18-10-9-11-21(32-33(6,7)24(2,3)4)25(18,5)20-15-19(29)12-13-26(20,22)17-28/h12-13,18,20-23,28H,8-11,14-17H2,1-7H3/t18-,20+,21-,22-,23?,25+,26-/m1/s1
InChIKeyMLJBLMIPXGSYCO-SWDBMUOYSA-N
MW545.63 g/mol
LogP5.85
Rot. Bonds8

About (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one

(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one (PubChem CID 134876363) has the molecular formula C26H45BrO5Si and a molecular weight of 545.63 g/mol. Its IUPAC name is (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one.

Molecular Properties

Compound Name(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one
PubChem CID134876363
Molecular FormulaC26H45BrO5Si
Molecular Weight545.63 g/mol
Exact Mass544.22
IUPAC Name(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one
SMILESCCOC(CBr)O[C@@H]1C[C@H]2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H]2CC(=O)C=C[C@@]21CO
InChIInChI=1S/C26H45BrO5Si/c1-8-30-23(16-27)31-22-14-18-10-9-11-21(32-33(6,7)24(2,3)4)25(18,5)20-15-19(29)12-13-26(20,22)17-28/h12-13,18,20-23,28H,8-11,14-17H2,1-7H3/t18-,20+,21-,22-,23?,25+,26-/m1/s1
InChIKeyMLJBLMIPXGSYCO-SWDBMUOYSA-N
XLogP5.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one with MolForge

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Related Compounds

1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 117070022
[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-6-bicyclo[3.2.1]octanyl]methanol
CID 101226525
[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904845
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904797
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 99772568
(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one
CID 101141709
tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
CID 172571390
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
tert-butyl-[[(1S,2R,6S)-1-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]-dimethylsilane
CID 24881290

Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one?
The IUPAC name of (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one (CID 134876363) is (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one.
What is the SMILES notation for (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one?
The canonical SMILES for (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one is CCOC(CBr)O[C@@H]1C[C@H]2CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)[C@@H]2CC(=O)C=C[C@@]21CO.
What is the InChIKey of (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one?
The InChIKey is MLJBLMIPXGSYCO-SWDBMUOYSA-N. The full InChI is InChI=1S/C26H45BrO5Si/c1-8-30-23(16-27)31-22-14-18-10-9-11-21(32-33(6,7)24(2,3)4)25(18,5)20-15-19(29)12-13-26(20,22)17-28/h12-13,18,20-23,28H,8-11,14-17H2,1-7H3/t18-,20+,21-,22-,23?,25+,26-/m1/s1.
What are the key properties of (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one?
(4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one has a molecular weight of 545.63 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,5R,8aR,10R,10aS)-10-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-10a-(hydroxymethyl)-4b-methyl-4a,5,6,7,8,8a,9,10-octahydro-4H-phenanthren-3-one is sourced from PubChem (CID 134876363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).