6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol

C24H45F3O2Si — CID 57133878

IUPAC6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol
SMILESCC(CCCC(C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H45F3O2Si/c1-17(11-9-16-23(6,28)24(25,26)27)18-13-14-19-20(12-10-15-22(18,19)5)29-30(7,8)21(2,3)4/h17-20,28H,9-16H2,1-8H3/t17?,18-,19+,20+,22-,23?/m1/s1
InChIKeyCAVJOTNGCJUOCW-NHJDIDGXSA-N
MW450.70 g/mol
LogP7.71
Rot. Bonds7

About 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol

6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol (PubChem CID 57133878) has the molecular formula C24H45F3O2Si and a molecular weight of 450.70 g/mol. Its IUPAC name is 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol.

Molecular Properties

Compound Name6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol
PubChem CID57133878
Molecular FormulaC24H45F3O2Si
Molecular Weight450.70 g/mol
Exact Mass450.31
IUPAC Name6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol
SMILESCC(CCCC(C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H45F3O2Si/c1-17(11-9-16-23(6,28)24(25,26)27)18-13-14-19-20(12-10-15-22(18,19)5)29-30(7,8)21(2,3)4/h17-20,28H,9-16H2,1-8H3/t17?,18-,19+,20+,22-,23?/m1/s1
InChIKeyCAVJOTNGCJUOCW-NHJDIDGXSA-N
XLogP7.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol?
The IUPAC name of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol (CID 57133878) is 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol.
What is the SMILES notation for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol?
The canonical SMILES for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol is CC(CCCC(C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol?
The InChIKey is CAVJOTNGCJUOCW-NHJDIDGXSA-N. The full InChI is InChI=1S/C24H45F3O2Si/c1-17(11-9-16-23(6,28)24(25,26)27)18-13-14-19-20(12-10-15-22(18,19)5)29-30(7,8)21(2,3)4/h17-20,28H,9-16H2,1-8H3/t17?,18-,19+,20+,22-,23?/m1/s1.
What are the key properties of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol?
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol has a molecular weight of 450.70 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol is sourced from PubChem (CID 57133878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).