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

C21H38F2O3Si — CID 174105632

IUPAC(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid
SMILESC[C@H](CC(F)(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C21H38F2O3Si/c1-14(13-21(22,23)18(24)25)15-10-11-16-17(9-8-12-20(15,16)5)26-27(6,7)19(2,3)4/h14-17H,8-13H2,1-7H3,(H,24,25)/t14-,15-,16+,17+,20-/m1/s1
InChIKeyDZCSOPPOXYIABZ-GFAJBQDWSA-N
MW404.61 g/mol
LogP6.34
Rot. Bonds6

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

(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid (PubChem CID 174105632) has the molecular formula C21H38F2O3Si and a molecular weight of 404.61 g/mol. Its IUPAC name is (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid
PubChem CID174105632
Molecular FormulaC21H38F2O3Si
Molecular Weight404.61 g/mol
Exact Mass404.26
IUPAC Name(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid
SMILESC[C@H](CC(F)(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C21H38F2O3Si/c1-14(13-21(22,23)18(24)25)15-10-11-16-17(9-8-12-20(15,16)5)26-27(6,7)19(2,3)4/h14-17H,8-13H2,1-7H3,(H,24,25)/t14-,15-,16+,17+,20-/m1/s1
InChIKeyDZCSOPPOXYIABZ-GFAJBQDWSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 56.34
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 (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid?
The IUPAC name of (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid (CID 174105632) is (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid.
What is the SMILES notation for (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid?
The canonical SMILES for (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid is C[C@H](CC(F)(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid?
The InChIKey is DZCSOPPOXYIABZ-GFAJBQDWSA-N. The full InChI is InChI=1S/C21H38F2O3Si/c1-14(13-21(22,23)18(24)25)15-10-11-16-17(9-8-12-20(15,16)5)26-27(6,7)19(2,3)4/h14-17H,8-13H2,1-7H3,(H,24,25)/t14-,15-,16+,17+,20-/m1/s1.
What are the key properties of (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid?
(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid has a molecular weight of 404.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoropentanoic acid is sourced from PubChem (CID 174105632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).