(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol

C26H48F2O2Si — CID 10742557

IUPAC(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol
SMILESCCC(O)(CC)C(F)(F)CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C26H48F2O2Si/c1-8-25(29,9-2)26(27,28)19-17-20(6)21-15-16-22-23(14-13-18-24(21,22)7)30-31(10-3,11-4)12-5/h15,20,22-23,29H,8-14,16-19H2,1-7H3/t20-,22+,23+,24-/m1/s1
InChIKeyQHOJANLJQMEJSA-AYVPJYCDSA-N
MW458.75 g/mol
LogP8.12
Rot. Bonds12

About (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol

(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol (PubChem CID 10742557) has the molecular formula C26H48F2O2Si and a molecular weight of 458.75 g/mol. Its IUPAC name is (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol.

Molecular Properties

Compound Name(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol
PubChem CID10742557
Molecular FormulaC26H48F2O2Si
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Name(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol
SMILESCCC(O)(CC)C(F)(F)CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C26H48F2O2Si/c1-8-25(29,9-2)26(27,28)19-17-20(6)21-15-16-22-23(14-13-18-24(21,22)7)30-31(10-3,11-4)12-5/h15,20,22-23,29H,8-14,16-19H2,1-7H3/t20-,22+,23+,24-/m1/s1
InChIKeyQHOJANLJQMEJSA-AYVPJYCDSA-N
XLogP8.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol with MolForge

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Related Compounds

7a-Methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 22444605
(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 54047029
6-(7a-Methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54209651
[(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 57172869
(1R,4S,7aR)-7a-methyl-1-[(Z)-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 59274940
(4S,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59867614
5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
CID 87746714
5-[1-[4-[Tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
CID 87746716
5-[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
CID 87851686
(4S,7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90822200
(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
7-[4-[Tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
CID 142635078

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol?
The IUPAC name of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol (CID 10742557) is (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol.
What is the SMILES notation for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol?
The canonical SMILES for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol is CCC(O)(CC)C(F)(F)CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C.
What is the InChIKey of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol?
The InChIKey is QHOJANLJQMEJSA-AYVPJYCDSA-N. The full InChI is InChI=1S/C26H48F2O2Si/c1-8-25(29,9-2)26(27,28)19-17-20(6)21-15-16-22-23(14-13-18-24(21,22)7)30-31(10-3,11-4)12-5/h15,20,22-23,29H,8-14,16-19H2,1-7H3/t20-,22+,23+,24-/m1/s1.
What are the key properties of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol?
(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol has a molecular weight of 458.75 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol is sourced from PubChem (CID 10742557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).