(2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

C26H49FO2Si — CID 174105646

IUPAC(2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[Si](CC)(CC)OC(C)(C)CCC(F)C(C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C26H49FO2Si/c1-8-30(9-2,10-3)29-25(5,6)18-15-24(27)20(4)22-13-14-23-21(16-19-28)12-11-17-26(22,23)7/h16,20,22-24,28H,8-15,17-19H2,1-7H3/b21-16+/t20?,22-,23+,24?,26-/m1/s1
InChIKeyIQTGVCQWYSCYIJ-FWXSRKJNSA-N
MW440.76 g/mol
LogP7.68
Rot. Bonds11

About (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

(2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (PubChem CID 174105646) has the molecular formula C26H49FO2Si and a molecular weight of 440.76 g/mol. Its IUPAC name is (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
PubChem CID174105646
Molecular FormulaC26H49FO2Si
Molecular Weight440.76 g/mol
Exact Mass440.35
IUPAC Name(2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[Si](CC)(CC)OC(C)(C)CCC(F)C(C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C26H49FO2Si/c1-8-30(9-2,10-3)29-25(5,6)18-15-24(27)20(4)22-13-14-23-21(16-19-28)12-11-17-26(22,23)7/h16,20,22-24,28H,8-15,17-19H2,1-7H3/b21-16+/t20?,22-,23+,24?,26-/m1/s1
InChIKeyIQTGVCQWYSCYIJ-FWXSRKJNSA-N
XLogP7.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 57.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The IUPAC name of (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (CID 174105646) is (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is CC[Si](CC)(CC)OC(C)(C)CCC(F)C(C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C.
What is the InChIKey of (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The InChIKey is IQTGVCQWYSCYIJ-FWXSRKJNSA-N. The full InChI is InChI=1S/C26H49FO2Si/c1-8-30(9-2,10-3)29-25(5,6)18-15-24(27)20(4)22-13-14-23-21(16-19-28)12-11-17-26(22,23)7/h16,20,22-24,28H,8-15,17-19H2,1-7H3/b21-16+/t20?,22-,23+,24?,26-/m1/s1.
What are the key properties of (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
(2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol has a molecular weight of 440.76 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1R,3aS,7aR)-1-(3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is sourced from PubChem (CID 174105646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).