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

C26H50O2Si — CID 11618686

IUPAC(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C26H50O2Si/c1-8-29(9-2,10-3)28-25(5,6)18-11-13-21(4)23-15-16-24-22(17-20-27)14-12-19-26(23,24)7/h17,21,23-24,27H,8-16,18-20H2,1-7H3/b22-17+/t21-,23-,24+,26-/m1/s1
InChIKeyFSKLEQVJMLOUCB-WJXZZBBHSA-N
MW422.77 g/mol
LogP7.73
Rot. Bonds11

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

(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (PubChem CID 11618686) has the molecular formula C26H50O2Si and a molecular weight of 422.77 g/mol. Its IUPAC name is (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
PubChem CID11618686
Molecular FormulaC26H50O2Si
Molecular Weight422.77 g/mol
Exact Mass422.36
IUPAC Name(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C
InChIInChI=1S/C26H50O2Si/c1-8-29(9-2,10-3)28-25(5,6)18-11-13-21(4)23-15-16-24-22(17-20-27)14-12-19-26(23,24)7/h17,21,23-24,27H,8-16,18-20H2,1-7H3/b22-17+/t21-,23-,24+,26-/m1/s1
InChIKeyFSKLEQVJMLOUCB-WJXZZBBHSA-N
XLogP7.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 57.73
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)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The IUPAC name of (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (CID 11618686) is (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is CC[Si](CC)(CC)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C.
What is the InChIKey of (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The InChIKey is FSKLEQVJMLOUCB-WJXZZBBHSA-N. The full InChI is InChI=1S/C26H50O2Si/c1-8-29(9-2,10-3)28-25(5,6)18-11-13-21(4)23-15-16-24-22(17-20-27)14-12-19-26(23,24)7/h17,21,23-24,27H,8-16,18-20H2,1-7H3/b22-17+/t21-,23-,24+,26-/m1/s1.
What are the key properties of (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol has a molecular weight of 422.77 g/mol, XLogP of 7.73, 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)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is sourced from PubChem (CID 11618686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).