1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone

C33H46F3NO3Si2 — CID 122390056

IUPAC1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC2=CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2N1C(=O)C(F)(F)F
InChIInChI=1S/C33H46F3NO3Si2/c1-31(2,3)41(7,8)39-23-25-21-24-19-20-26(22-29(24)37(25)30(38)33(34,35)36)40-42(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-19,25-26,29H,20-23H2,1-8H3/t25-,26+,29-/m0/s1
InChIKeyCYGOSNLXBONHOX-HFASVGIHSA-N
MW617.90 g/mol
LogP7.21
Rot. Bonds7

About 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone

1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 122390056) has the molecular formula C33H46F3NO3Si2 and a molecular weight of 617.90 g/mol. Its IUPAC name is 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone
PubChem CID122390056
Molecular FormulaC33H46F3NO3Si2
Molecular Weight617.90 g/mol
Exact Mass617.30
IUPAC Name1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC2=CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2N1C(=O)C(F)(F)F
InChIInChI=1S/C33H46F3NO3Si2/c1-31(2,3)41(7,8)39-23-25-21-24-19-20-26(22-29(24)37(25)30(38)33(34,35)36)40-42(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-19,25-26,29H,20-23H2,1-8H3/t25-,26+,29-/m0/s1
InChIKeyCYGOSNLXBONHOX-HFASVGIHSA-N
XLogP7.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.90
LogP ≤ 57.21
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 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one
CID 10873197

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone (CID 122390056) is 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)[Si](C)(C)OC[C@@H]1CC2=CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CYGOSNLXBONHOX-HFASVGIHSA-N. The full InChI is InChI=1S/C33H46F3NO3Si2/c1-31(2,3)41(7,8)39-23-25-21-24-19-20-26(22-29(24)37(25)30(38)33(34,35)36)40-42(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-19,25-26,29H,20-23H2,1-8H3/t25-,26+,29-/m0/s1.
What are the key properties of 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone?
1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 617.90 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R,7aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[tert-butyl(diphenyl)silyl]oxy-2,3,5,6,7,7a-hexahydroindol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 122390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).