[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

C38H54O3Si — CID 14264157

IUPAC[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C=C3CC[C@@H]12
InChIInChI=1S/C38H54O3Si/c1-29(39)40-28-37(6)22-14-23-38(7)33-21-24-36(5,27-30(33)19-20-34(37)38)25-26-41-42(35(2,3)4,31-15-10-8-11-16-31)32-17-12-9-13-18-32/h8-13,15-18,27,33-34H,14,19-26,28H2,1-7H3/t33-,34-,36+,37-,38+/m0/s1
InChIKeyAIHXUKOZMFXIHJ-CHJIGRIRSA-N
MW586.93 g/mol
LogP8.47
Rot. Bonds8

About [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 14264157) has the molecular formula C38H54O3Si and a molecular weight of 586.93 g/mol. Its IUPAC name is [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID14264157
Molecular FormulaC38H54O3Si
Molecular Weight586.93 g/mol
Exact Mass586.38
IUPAC Name[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C=C3CC[C@@H]12
InChIInChI=1S/C38H54O3Si/c1-29(39)40-28-37(6)22-14-23-38(7)33-21-24-36(5,27-30(33)19-20-34(37)38)25-26-41-42(35(2,3)4,31-15-10-8-11-16-31)32-17-12-9-13-18-32/h8-13,15-18,27,33-34H,14,19-26,28H2,1-7H3/t33-,34-,36+,37-,38+/m0/s1
InChIKeyAIHXUKOZMFXIHJ-CHJIGRIRSA-N
XLogP8.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.93
LogP ≤ 58.47
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,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

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Related Compounds

[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 10917740
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl formate
CID 163061513
[(4S,6R,8S,10R,13S)-10-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl acetate
CID 23256929
[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one
CID 100994441
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,3R)-2,2,3-trimethylcyclopentyl]ethanone
CID 90097927
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
CID 157271692
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (CID 14264157) is [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C=C3CC[C@@H]12.
What is the InChIKey of [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is AIHXUKOZMFXIHJ-CHJIGRIRSA-N. The full InChI is InChI=1S/C38H54O3Si/c1-29(39)40-28-37(6)22-14-23-38(7)33-21-24-36(5,27-30(33)19-20-34(37)38)25-26-41-42(35(2,3)4,31-15-10-8-11-16-31)32-17-12-9-13-18-32/h8-13,15-18,27,33-34H,14,19-26,28H2,1-7H3/t33-,34-,36+,37-,38+/m0/s1.
What are the key properties of [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 586.93 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 14264157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).