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

C30H55F3O3Si2 — CID 59274931

IUPAC(1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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(CCCC(C)(C/C=C\C(C)(O[Si](C)(C)C)C(F)(F)F)[C@H]1CCC2C(=O)CCC[C@@]21C)(O[Si](C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C30H55F3O3Si2/c1-26(2,35-37(6,7)8)18-13-19-27(3,25-17-16-23-24(34)15-12-21-28(23,25)4)20-14-22-29(5,30(31,32)33)36-38(9,10)11/h14,22-23,25H,12-13,15-21H2,1-11H3/b22-14-/t23?,25-,27?,28+,29?/m1/s1/i1D3,2D3
InChIKeyOZRZOFDOFXQNGD-LMCXXFASSA-N
MW582.97 g/mol
LogP9.70
Rot. Bonds14

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

(1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59274931) has the molecular formula C30H55F3O3Si2 and a molecular weight of 582.97 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59274931
Molecular FormulaC30H55F3O3Si2
Molecular Weight582.97 g/mol
Exact Mass582.40
IUPAC Name(1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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(CCCC(C)(C/C=C\C(C)(O[Si](C)(C)C)C(F)(F)F)[C@H]1CCC2C(=O)CCC[C@@]21C)(O[Si](C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C30H55F3O3Si2/c1-26(2,35-37(6,7)8)18-13-19-27(3,25-17-16-23-24(34)15-12-21-28(23,25)4)20-14-22-29(5,30(31,32)33)36-38(9,10)11/h14,22-23,25H,12-13,15-21H2,1-11H3/b22-14-/t23?,25-,27?,28+,29?/m1/s1/i1D3,2D3
InChIKeyOZRZOFDOFXQNGD-LMCXXFASSA-N
XLogP9.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 59.70
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 (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(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
(7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 87500099
(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71021053
(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;dichloromethane;methane
CID 161143968
(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143647415
(1R,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647537
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67744321
trans-(1R,3R)-5-[2-[(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 91306154
(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87496257
(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647405
(1R,3aR,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-sulfanyloxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58420729

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59274931) is (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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(CCCC(C)(C/C=C\C(C)(O[Si](C)(C)C)C(F)(F)F)[C@H]1CCC2C(=O)CCC[C@@]21C)(O[Si](C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is OZRZOFDOFXQNGD-LMCXXFASSA-N. The full InChI is InChI=1S/C30H55F3O3Si2/c1-26(2,35-37(6,7)8)18-13-19-27(3,25-17-16-23-24(34)15-12-21-28(23,25)4)20-14-22-29(5,30(31,32)33)36-38(9,10)11/h14,22-23,25H,12-13,15-21H2,1-11H3/b22-14-/t23?,25-,27?,28+,29?/m1/s1/i1D3,2D3.
What are the key properties of (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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 582.97 g/mol, XLogP of 9.70, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-methyl-1-[(Z)-11,11,11-trideuterio-1,1,1-trifluoro-2,6-dimethyl-10-(trideuteriomethyl)-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 59274931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).