[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane

C28H53BO3Si — CID 11442946

IUPAC[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2/C(=C/B3OC(C)(C)C(C)(C)O3)CCC[C@@]21C
InChIInChI=1S/C28H53BO3Si/c1-21(14-12-18-25(2,3)32-33(9,10)11)23-16-17-24-22(15-13-19-28(23,24)8)20-29-30-26(4,5)27(6,7)31-29/h20-21,23-24H,12-19H2,1-11H3/b22-20+/t21-,23-,24?,28-/m1/s1
InChIKeyYXYOJXIXQIAUJA-YBZWFNHDSA-N
MW476.63 g/mol
LogP8.20
Rot. Bonds8

About [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane

[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane (PubChem CID 11442946) has the molecular formula C28H53BO3Si and a molecular weight of 476.63 g/mol. Its IUPAC name is [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane
PubChem CID11442946
Molecular FormulaC28H53BO3Si
Molecular Weight476.63 g/mol
Exact Mass476.39
IUPAC Name[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane
SMILESC[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2/C(=C/B3OC(C)(C)C(C)(C)O3)CCC[C@@]21C
InChIInChI=1S/C28H53BO3Si/c1-21(14-12-18-25(2,3)32-33(9,10)11)23-16-17-24-22(15-13-19-28(23,24)8)20-29-30-26(4,5)27(6,7)31-29/h20-21,23-24H,12-19H2,1-11H3/b22-20+/t21-,23-,24?,28-/m1/s1
InChIKeyYXYOJXIXQIAUJA-YBZWFNHDSA-N
XLogP8.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane with MolForge

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Related Compounds

[3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91376278
[(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 57276709
[(1S,5R)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91329862
[(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 11388487
[(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 11763738
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dimethylidenecyclohexan-1-ol
CID 71525774
(2R,6R)-6-[(1R,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-methylheptanoic acid
CID 70184862
ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105777
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063
(1R,3aR,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174105723

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane?
The IUPAC name of [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane (CID 11442946) is [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane is C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2/C(=C/B3OC(C)(C)C(C)(C)O3)CCC[C@@]21C.
What is the InChIKey of [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane?
The InChIKey is YXYOJXIXQIAUJA-YBZWFNHDSA-N. The full InChI is InChI=1S/C28H53BO3Si/c1-21(14-12-18-25(2,3)32-33(9,10)11)23-16-17-24-22(15-13-19-28(23,24)8)20-29-30-26(4,5)27(6,7)31-29/h20-21,23-24H,12-19H2,1-11H3/b22-20+/t21-,23-,24?,28-/m1/s1.
What are the key properties of [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane?
[(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane has a molecular weight of 476.63 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(1R,4E,7aR)-7a-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 11442946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).