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

C20H37FO3Si — CID 174105611

IUPAC(2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid
SMILESC[C@H]([C@H](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/C20H37FO3Si/c1-13(17(21)18(22)23)14-10-11-15-16(9-8-12-20(14,15)5)24-25(6,7)19(2,3)4/h13-17H,8-12H2,1-7H3,(H,22,23)/t13-,14+,15-,16-,17-,20+/m0/s1
InChIKeyVGINYYWJPCELPD-CWZGAFTESA-N
MW372.60 g/mol
LogP5.65
Rot. Bonds5

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

(2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid (PubChem CID 174105611) has the molecular formula C20H37FO3Si and a molecular weight of 372.60 g/mol. Its IUPAC name is (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid
PubChem CID174105611
Molecular FormulaC20H37FO3Si
Molecular Weight372.60 g/mol
Exact Mass372.25
IUPAC Name(2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid
SMILESC[C@H]([C@H](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/C20H37FO3Si/c1-13(17(21)18(22)23)14-10-11-15-16(9-8-12-20(14,15)5)24-25(6,7)19(2,3)4/h13-17H,8-12H2,1-7H3,(H,22,23)/t13-,14+,15-,16-,17-,20+/m0/s1
InChIKeyVGINYYWJPCELPD-CWZGAFTESA-N
XLogP5.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.65
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 (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid?
The IUPAC name of (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid (CID 174105611) is (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid.
What is the SMILES notation for (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid?
The canonical SMILES for (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid is C[C@H]([C@H](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 (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid?
The InChIKey is VGINYYWJPCELPD-CWZGAFTESA-N. The full InChI is InChI=1S/C20H37FO3Si/c1-13(17(21)18(22)23)14-10-11-15-16(9-8-12-20(14,15)5)24-25(6,7)19(2,3)4/h13-17H,8-12H2,1-7H3,(H,22,23)/t13-,14+,15-,16-,17-,20+/m0/s1.
What are the key properties of (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid?
(2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid has a molecular weight of 372.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorobutanoic acid is sourced from PubChem (CID 174105611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).