(7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C26H40F6O3Si — CID 59842252

IUPAC(7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C(=O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C26H40F6O3Si/c1-22(2,35-36(4,5)6)15-7-10-18(11-8-17-24(34,25(27,28)29)26(30,31)32)19-13-14-20-21(33)12-9-16-23(19,20)3/h18-20,34H,7,9-16H2,1-6H3/t18-,19?,20?,23+/m0/s1
InChIKeyCMQOTGHTDQWIOO-ZGBXNUFFSA-N
MW542.68 g/mol
LogP7.44
Rot. Bonds8

About (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59842252) has the molecular formula C26H40F6O3Si and a molecular weight of 542.68 g/mol. Its IUPAC name is (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59842252
Molecular FormulaC26H40F6O3Si
Molecular Weight542.68 g/mol
Exact Mass542.27
IUPAC Name(7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C(=O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C26H40F6O3Si/c1-22(2,35-36(4,5)6)15-7-10-18(11-8-17-24(34,25(27,28)29)26(30,31)32)19-13-14-20-21(33)12-9-16-23(19,20)3/h18-20,34H,7,9-16H2,1-6H3/t18-,19?,20?,23+/m0/s1
InChIKeyCMQOTGHTDQWIOO-ZGBXNUFFSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59842252) is (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C(=O)CCC[C@@]21C)O[Si](C)(C)C.
What is the InChIKey of (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is CMQOTGHTDQWIOO-ZGBXNUFFSA-N. The full InChI is InChI=1S/C26H40F6O3Si/c1-22(2,35-36(4,5)6)15-7-10-18(11-8-17-24(34,25(27,28)29)26(30,31)32)19-13-14-20-21(33)12-9-16-23(19,20)3/h18-20,34H,7,9-16H2,1-6H3/t18-,19?,20?,23+/m0/s1.
What are the key properties of (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 542.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2-hydroxy-10-methyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 59842252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).