(2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol

C23H40FNO3Si — CID 91121891

IUPAC(2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol
SMILESCC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)=Cc1coc(C)n1)CCC[C@H](C)CO
InChIInChI=1S/C23H40FNO3Si/c1-17(10-9-11-18(2)15-26)12-13-22(28-29(7,8)23(4,5)6)21(24)14-20-16-27-19(3)25-20/h12,14,16,18,22,26H,9-11,13,15H2,1-8H3/t18-,22-/m0/s1
InChIKeyAYOIYVJMWSRKSE-AVRDEDQJSA-N
MW425.66 g/mol
LogP6.82
Rot. Bonds11

About (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol

(2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol (PubChem CID 91121891) has the molecular formula C23H40FNO3Si and a molecular weight of 425.66 g/mol. Its IUPAC name is (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol.

Molecular Properties

Compound Name(2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol
PubChem CID91121891
Molecular FormulaC23H40FNO3Si
Molecular Weight425.66 g/mol
Exact Mass425.28
IUPAC Name(2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol
SMILESCC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)=Cc1coc(C)n1)CCC[C@H](C)CO
InChIInChI=1S/C23H40FNO3Si/c1-17(10-9-11-18(2)15-26)12-13-22(28-29(7,8)23(4,5)6)21(24)14-20-16-27-19(3)25-20/h12,14,16,18,22,26H,9-11,13,15H2,1-8H3/t18-,22-/m0/s1
InChIKeyAYOIYVJMWSRKSE-AVRDEDQJSA-N
XLogP6.82
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol?
The IUPAC name of (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol (CID 91121891) is (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol.
What is the SMILES notation for (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol?
The canonical SMILES for (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol is CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)=Cc1coc(C)n1)CCC[C@H](C)CO.
What is the InChIKey of (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol?
The InChIKey is AYOIYVJMWSRKSE-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H40FNO3Si/c1-17(10-9-11-18(2)15-26)12-13-22(28-29(7,8)23(4,5)6)21(24)14-20-16-27-19(3)25-20/h12,14,16,18,22,26H,9-11,13,15H2,1-8H3/t18-,22-/m0/s1.
What are the key properties of (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol?
(2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol has a molecular weight of 425.66 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-fluoro-2,6-dimethyl-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,10-dien-1-ol is sourced from PubChem (CID 91121891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).