(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

C27H46O4Si — CID 91579202

IUPAC(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
SMILESCC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@]4(C)C(=O)CCC4C3[C@H]2O1
InChIInChI=1S/C27H46O4Si/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/h16-20,22-24H,9-15H2,1-8H3/t16-,17?,18?,19?,20?,22?,23?,24+,27-/m0/s1
InChIKeyIZTAAPLOBOQUIY-FZBHBKDFSA-N
MW462.75 g/mol
LogP6.34
Rot. Bonds2

About (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

(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 (PubChem CID 91579202) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91579202
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name(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
SMILESCC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@]4(C)C(=O)CCC4C3[C@H]2O1
InChIInChI=1S/C27H46O4Si/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/h16-20,22-24H,9-15H2,1-8H3/t16-,17?,18?,19?,20?,22?,23?,24+,27-/m0/s1
InChIKeyIZTAAPLOBOQUIY-FZBHBKDFSA-N
XLogP6.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
(8S,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 134969192
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
(3S,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-methylidene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53305182
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
acetic acid;(8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 131711428
CID 158973275
CID 158973275
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]carbamate
CID 131745872
(3R,5S,8R,9S,10S,13S,14S)-3-[dimethyl(propyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 22295559
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@]4(C)C(=O)CCC4C3[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is IZTAAPLOBOQUIY-FZBHBKDFSA-N. The full InChI is InChI=1S/C27H46O4Si/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/h16-20,22-24H,9-15H2,1-8H3/t16-,17?,18?,19?,20?,22?,23?,24+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.75 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91579202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).