(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one

C26H42O2Si — CID 53348341

IUPAC(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one
SMILESCC1=CC[C@@H]2[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC(=O)[C@@]4(C)CC=C1[C@H]4[C@@]23C
InChIInChI=1S/C26H42O2Si/c1-16-10-11-19-17(2)14-21(28-29(8,9)24(3,4)5)20-15-22(27)25(6)13-12-18(16)23(25)26(19,20)7/h10,12,17,19-21,23H,11,13-15H2,1-9H3/t17-,19+,20-,21-,23+,25+,26-/m0/s1
InChIKeyHVOLQJPTAGHUPF-ROECFGHSSA-N
MW414.71 g/mol
LogP6.93
Rot. Bonds2

About (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one

(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one (PubChem CID 53348341) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one.

Molecular Properties

Compound Name(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one
PubChem CID53348341
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one
SMILESCC1=CC[C@@H]2[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC(=O)[C@@]4(C)CC=C1[C@H]4[C@@]23C
InChIInChI=1S/C26H42O2Si/c1-16-10-11-19-17(2)14-21(28-29(8,9)24(3,4)5)20-15-22(27)25(6)13-12-18(16)23(25)26(19,20)7/h10,12,17,19-21,23H,11,13-15H2,1-9H3/t17-,19+,20-,21-,23+,25+,26-/m0/s1
InChIKeyHVOLQJPTAGHUPF-ROECFGHSSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one with MolForge

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Related Compounds

Dehydroepiandrosterone, (E)-, TBDMS derivative
CID 524940
21-Methyl-11beta-(trimethylsiloxy)-pregna-1,4,16-trien-3,20-dione
CID 10573746
3-tert-Butyldimethylsilyloxy Pregnenolone
CID 10884505
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 10993121
11beta-Trimethylsilyloxy-1,4,16-pregnatriene-3,20-dione
CID 11079860
(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate
CID 53348239
(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 58711010
trans-Dehydroandrosterone, trimethylsilyl ether
CID 524941
Pregnenolone, 3-dimethyl(t-butyl)silyl ether
CID 3401490
Androst-5-en-17-one, 3-[(trimethylsilyl)oxy]-, (3beta)-
CID 6432386
(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11373042

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one?
The IUPAC name of (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one (CID 53348341) is (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one.
What is the SMILES notation for (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one?
The canonical SMILES for (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one is CC1=CC[C@@H]2[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC(=O)[C@@]4(C)CC=C1[C@H]4[C@@]23C.
What is the InChIKey of (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one?
The InChIKey is HVOLQJPTAGHUPF-ROECFGHSSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-16-10-11-19-17(2)14-21(28-29(8,9)24(3,4)5)20-15-22(27)25(6)13-12-18(16)23(25)26(19,20)7/h10,12,17,19-21,23H,11,13-15H2,1-9H3/t17-,19+,20-,21-,23+,25+,26-/m0/s1.
What are the key properties of (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one?
(1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one has a molecular weight of 414.71 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,11S,12R,15R,16R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5,9,16-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dien-14-one is sourced from PubChem (CID 53348341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).