(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C27H46F6O3Si — CID 91208141

IUPAC(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)(CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C27H46F6O3Si/c1-22(2,36-37(5,6)7)14-9-15-23(3,16-10-18-25(35,26(28,29)30)27(31,32)33)21-13-12-19-20(34)11-8-17-24(19,21)4/h10,18-21,34-35H,8-9,11-17H2,1-7H3/t19?,20-,21+,23?,24-/m0/s1
InChIKeyMVRBHHXBWWYHHM-SJFJGFQUSA-N
MW560.74 g/mol
LogP8.17
Rot. Bonds10

About (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 91208141) has the molecular formula C27H46F6O3Si and a molecular weight of 560.74 g/mol. Its IUPAC name is (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID91208141
Molecular FormulaC27H46F6O3Si
Molecular Weight560.74 g/mol
Exact Mass560.31
IUPAC Name(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)(CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)O[Si](C)(C)C
InChIInChI=1S/C27H46F6O3Si/c1-22(2,36-37(5,6)7)14-9-15-23(3,16-10-18-25(35,26(28,29)30)27(31,32)33)21-13-12-19-20(34)11-8-17-24(19,21)4/h10,18-21,34-35H,8-9,11-17H2,1-7H3/t19?,20-,21+,23?,24-/m0/s1
InChIKeyMVRBHHXBWWYHHM-SJFJGFQUSA-N
XLogP8.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 58.17
H-Bond Donors ≤ 52
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,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 91208141) is (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(C)(CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2[C@@H](O)CCC[C@@]21C)O[Si](C)(C)C.
What is the InChIKey of (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is MVRBHHXBWWYHHM-SJFJGFQUSA-N. The full InChI is InChI=1S/C27H46F6O3Si/c1-22(2,36-37(5,6)7)14-9-15-23(3,16-10-18-25(35,26(28,29)30)27(31,32)33)21-13-12-19-20(34)11-8-17-24(19,21)4/h10,18-21,34-35H,8-9,11-17H2,1-7H3/t19?,20-,21+,23?,24-/m0/s1.
What are the key properties of (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 560.74 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7aR)-7a-methyl-1-[1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 91208141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).