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

C22H38F2O3Si — CID 174105740

IUPAC(E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C(F)(F)/C=C/C(=O)O
InChIInChI=1S/C22H38F2O3Si/c1-15(22(23,24)14-12-19(25)26)16-10-11-17-18(9-8-13-21(16,17)5)27-28(6,7)20(2,3)4/h12,14-18H,8-11,13H2,1-7H3,(H,25,26)/b14-12+/t15-,16+,17-,18-,21+/m0/s1
InChIKeyPCPZXQVPTIBPKZ-BMIOINFVSA-N
MW416.63 g/mol
LogP6.51
Rot. Bonds6

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

(E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid (PubChem CID 174105740) has the molecular formula C22H38F2O3Si and a molecular weight of 416.63 g/mol. Its IUPAC name is (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid
PubChem CID174105740
Molecular FormulaC22H38F2O3Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Name(E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C(F)(F)/C=C/C(=O)O
InChIInChI=1S/C22H38F2O3Si/c1-15(22(23,24)14-12-19(25)26)16-10-11-17-18(9-8-13-21(16,17)5)27-28(6,7)20(2,3)4/h12,14-18H,8-11,13H2,1-7H3,(H,25,26)/b14-12+/t15-,16+,17-,18-,21+/m0/s1
InChIKeyPCPZXQVPTIBPKZ-BMIOINFVSA-N
XLogP6.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid?
The IUPAC name of (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid (CID 174105740) is (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid.
What is the SMILES notation for (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid?
The canonical SMILES for (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid is C[C@@H]([C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C(F)(F)/C=C/C(=O)O.
What is the InChIKey of (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid?
The InChIKey is PCPZXQVPTIBPKZ-BMIOINFVSA-N. The full InChI is InChI=1S/C22H38F2O3Si/c1-15(22(23,24)14-12-19(25)26)16-10-11-17-18(9-8-13-21(16,17)5)27-28(6,7)20(2,3)4/h12,14-18H,8-11,13H2,1-7H3,(H,25,26)/b14-12+/t15-,16+,17-,18-,21+/m0/s1.
What are the key properties of (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid?
(E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid has a molecular weight of 416.63 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4,4-difluorohex-2-enoic acid is sourced from PubChem (CID 174105740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).