(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C30H52F6O3Si2 — CID 91270907

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[2H]C([2H])([2H])C(CCC[C@@](C)(CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)(O[Si](C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C30H52F6O3Si2/c1-25(2,38-40(5,6)7)17-12-18-26(3,24-16-15-22-23(37)14-11-20-27(22,24)4)19-13-21-28(29(31,32)33,30(34,35)36)39-41(8,9)10/h13,21-22,24H,11-12,14-20H2,1-10H3/t22-,24+,26-,27-/m0/s1/i1D3,2D3
InChIKeyVOVSMCNHXBYFMO-JWVGJARPSA-N
MW636.94 g/mol
LogP10.24
Rot. Bonds14

About (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 91270907) has the molecular formula C30H52F6O3Si2 and a molecular weight of 636.94 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID91270907
Molecular FormulaC30H52F6O3Si2
Molecular Weight636.94 g/mol
Exact Mass636.37
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[2H]C([2H])([2H])C(CCC[C@@](C)(CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)(O[Si](C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C30H52F6O3Si2/c1-25(2,38-40(5,6)7)17-12-18-26(3,24-16-15-22-23(37)14-11-20-27(22,24)4)19-13-21-28(29(31,32)33,30(34,35)36)39-41(8,9)10/h13,21-22,24H,11-12,14-20H2,1-10H3/t22-,24+,26-,27-/m0/s1/i1D3,2D3
InChIKeyVOVSMCNHXBYFMO-JWVGJARPSA-N
XLogP10.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 510.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 91270907) is (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is [2H]C([2H])([2H])C(CCC[C@@](C)(CC=CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)(O[Si](C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is VOVSMCNHXBYFMO-JWVGJARPSA-N. The full InChI is InChI=1S/C30H52F6O3Si2/c1-25(2,38-40(5,6)7)17-12-18-26(3,24-16-15-22-23(37)14-11-20-27(22,24)4)19-13-21-28(29(31,32)33,30(34,35)36)39-41(8,9)10/h13,21-22,24H,11-12,14-20H2,1-10H3/t22-,24+,26-,27-/m0/s1/i1D3,2D3.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 636.94 g/mol, XLogP of 10.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 91270907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).