(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol

C27H48O4Si — CID 91426759

IUPAC(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol
SMILESCC1(C)O[C@@H]2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@@]4(C)C(CC[C@@H]4O)C3[C@H]2O1
InChIInChI=1S/C27H48O4Si/c1-25(2,3)32(7,8)31-16-9-10-17-18-13-14-27(6)20(11-12-21(27)28)22(18)24-23(19(17)15-16)29-26(4,5)30-24/h16-24,28H,9-15H2,1-8H3/t16-,17?,18?,19?,20?,21-,22?,23+,24+,27-/m0/s1
InChIKeyQVBNPBMHQLAGFX-BCSNIGTNSA-N
MW464.76 g/mol
LogP6.13
Rot. Bonds2

About (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol

(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol (PubChem CID 91426759) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol.

Molecular Properties

Compound Name(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol
PubChem CID91426759
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol
SMILESCC1(C)O[C@@H]2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@@]4(C)C(CC[C@@H]4O)C3[C@H]2O1
InChIInChI=1S/C27H48O4Si/c1-25(2,3)32(7,8)31-16-9-10-17-18-13-14-27(6)20(11-12-21(27)28)22(18)24-23(19(17)15-16)29-26(4,5)30-24/h16-24,28H,9-15H2,1-8H3/t16-,17?,18?,19?,20?,21-,22?,23+,24+,27-/m0/s1
InChIKeyQVBNPBMHQLAGFX-BCSNIGTNSA-N
XLogP6.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol with MolForge

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Related Compounds

(2R,9S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 91579202
(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol
CID 54266103
(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
CID 54455516
(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
CID 10926060
2-[[(5S,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 174093527
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913
[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 138453850
(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
CID 54453194
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
1-[(2R,6R,9S,12R,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone;tert-butyl-[[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17S)-17-(1-hydroxyethyl)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 161341954
CID 158973275
CID 158973275

Frequently Asked Questions

What is the IUPAC name of (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol?
The IUPAC name of (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol (CID 91426759) is (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol.
What is the SMILES notation for (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol?
The canonical SMILES for (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol is CC1(C)O[C@@H]2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@@]4(C)C(CC[C@@H]4O)C3[C@H]2O1.
What is the InChIKey of (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol?
The InChIKey is QVBNPBMHQLAGFX-BCSNIGTNSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-25(2,3)32(7,8)31-16-9-10-17-18-13-14-27(6)20(11-12-21(27)28)22(18)24-23(19(17)15-16)29-26(4,5)30-24/h16-24,28H,9-15H2,1-8H3/t16-,17?,18?,19?,20?,21-,22?,23+,24+,27-/m0/s1.
What are the key properties of (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol?
(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol has a molecular weight of 464.76 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol is sourced from PubChem (CID 91426759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).