[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

C40H74O2Si2 — CID 59980225

IUPAC[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H74O2Si2/c1-29(19-17-25-37(3,4)5)33-23-24-34-32(20-18-26-40(33,34)12)22-21-31-27-35(41-43(13,14)38(6,7)8)30(2)36(28-31)42-44(15,16)39(9,10)11/h21-22,29,33-36H,2,17-20,23-28H2,1,3-16H3/b32-22+/t29-,33+,34-,35+,36+,40+/m0/s1
InChIKeyMRIFQYGXYMTSRD-PDUMUQASSA-N
MW643.20 g/mol
LogP13.04
Rot. Bonds9

About [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 59980225) has the molecular formula C40H74O2Si2 and a molecular weight of 643.20 g/mol. Its IUPAC name is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID59980225
Molecular FormulaC40H74O2Si2
Molecular Weight643.20 g/mol
Exact Mass642.52
IUPAC Name[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H74O2Si2/c1-29(19-17-25-37(3,4)5)33-23-24-34-32(20-18-26-40(33,34)12)22-21-31-27-35(41-43(13,14)38(6,7)8)30(2)36(28-31)42-44(15,16)39(9,10)11/h21-22,29,33-36H,2,17-20,23-28H2,1,3-16H3/b32-22+/t29-,33+,34-,35+,36+,40+/m0/s1
InChIKeyMRIFQYGXYMTSRD-PDUMUQASSA-N
XLogP13.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.20
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane (CID 59980225) is [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MRIFQYGXYMTSRD-PDUMUQASSA-N. The full InChI is InChI=1S/C40H74O2Si2/c1-29(19-17-25-37(3,4)5)33-23-24-34-32(20-18-26-40(33,34)12)22-21-31-27-35(41-43(13,14)38(6,7)8)30(2)36(28-31)42-44(15,16)39(9,10)11/h21-22,29,33-36H,2,17-20,23-28H2,1,3-16H3/b32-22+/t29-,33+,34-,35+,36+,40+/m0/s1.
What are the key properties of [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 643.20 g/mol, XLogP of 13.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 59980225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).