N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide

C28H50F3NO3Si — CID 175103971

IUPACN-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1C[C@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)C(F)(F)F)[C@H]2CC[C@H](C)[C@@H]21
InChIInChI=1S/C28H50F3NO3Si/c1-17-9-10-21-22(15-32-25(34)28(29,30)31)23(13-18(2)24(17)21)27(6)12-11-20(33)14-19(27)16-35-36(7,8)26(3,4)5/h17-24,33H,9-16H2,1-8H3,(H,32,34)/t17-,18+,19+,20-,21+,22-,23-,24+,27-/m0/s1
InChIKeyAECPKOXITJGQBV-QLCJWZAWSA-N
MW533.79 g/mol
LogP6.79
Rot. Bonds6

About N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 175103971) has the molecular formula C28H50F3NO3Si and a molecular weight of 533.79 g/mol. Its IUPAC name is N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID175103971
Molecular FormulaC28H50F3NO3Si
Molecular Weight533.79 g/mol
Exact Mass533.35
IUPAC NameN-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1C[C@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)C(F)(F)F)[C@H]2CC[C@H](C)[C@@H]21
InChIInChI=1S/C28H50F3NO3Si/c1-17-9-10-21-22(15-32-25(34)28(29,30)31)23(13-18(2)24(17)21)27(6)12-11-20(33)14-19(27)16-35-36(7,8)26(3,4)5/h17-24,33H,9-16H2,1-8H3,(H,32,34)/t17-,18+,19+,20-,21+,22-,23-,24+,27-/m0/s1
InChIKeyAECPKOXITJGQBV-QLCJWZAWSA-N
XLogP6.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
CID 175352800
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
[(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
methyl (8R,9R,10R,13S,14S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 57050466
N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide
CID 90423933
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 158698275
methyl (4R)-4-[(1R,4S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 58349588
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclopentan-1-ol
CID 75230273
3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-(trifluoromethylsulfonyl)carbamate
CID 146221186
(1S,4S,4aS,5S,6R,7S,8aR)-6-[(E)-but-2-en-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 58193152
(1S,4R,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dimethylbicyclo[5.1.0]octan-3-ol
CID 10924524

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 175103971) is N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide is C[C@@H]1C[C@H]([C@@]2(C)CC[C@H](O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](CNC(=O)C(F)(F)F)[C@H]2CC[C@H](C)[C@@H]21.
What is the InChIKey of N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is AECPKOXITJGQBV-QLCJWZAWSA-N. The full InChI is InChI=1S/C28H50F3NO3Si/c1-17-9-10-21-22(15-32-25(34)28(29,30)31)23(13-18(2)24(17)21)27(6)12-11-20(33)14-19(27)16-35-36(7,8)26(3,4)5/h17-24,33H,9-16H2,1-8H3,(H,32,34)/t17-,18+,19+,20-,21+,22-,23-,24+,27-/m0/s1.
What are the key properties of N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 533.79 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aS,4S,5S,7R,7aR)-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclohexyl]-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 175103971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).