[(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane

C39H56O3Si2 — CID 101257474

IUPAC[(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane
SMILESCOc1cc(OC)c([C@H]2C[C@H]3C[C@@H](/C2=C\C#C[Si](C)(C)C)C3(C)C)c(OC)c1[C@H]1C[C@H]2C[C@@H](/C1=C\C#C[Si](C)(C)C)C2(C)C
InChIInChI=1S/C39H56O3Si2/c1-38(2)25-20-29(27(31(38)22-25)16-14-18-43(8,9)10)35-33(40-5)24-34(41-6)36(37(35)42-7)30-21-26-23-32(39(26,3)4)28(30)17-15-19-44(11,12)13/h16-17,24-26,29-32H,20-23H2,1-13H3/b27-16-,28-17-/t25-,26-,29-,30-,31-,32-/m0/s1
InChIKeyNJGFAEDFDQPGOV-ZTMIZXRVSA-N
MW629.05 g/mol
LogP9.63
Rot. Bonds5

About [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane

[(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane (PubChem CID 101257474) has the molecular formula C39H56O3Si2 and a molecular weight of 629.05 g/mol. Its IUPAC name is [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane
PubChem CID101257474
Molecular FormulaC39H56O3Si2
Molecular Weight629.05 g/mol
Exact Mass628.38
IUPAC Name[(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane
SMILESCOc1cc(OC)c([C@H]2C[C@H]3C[C@@H](/C2=C\C#C[Si](C)(C)C)C3(C)C)c(OC)c1[C@H]1C[C@H]2C[C@@H](/C1=C\C#C[Si](C)(C)C)C2(C)C
InChIInChI=1S/C39H56O3Si2/c1-38(2)25-20-29(27(31(38)22-25)16-14-18-43(8,9)10)35-33(40-5)24-34(41-6)36(37(35)42-7)30-21-26-23-32(39(26,3)4)28(30)17-15-19-44(11,12)13/h16-17,24-26,29-32H,20-23H2,1-13H3/b27-16-,28-17-/t25-,26-,29-,30-,31-,32-/m0/s1
InChIKeyNJGFAEDFDQPGOV-ZTMIZXRVSA-N
XLogP9.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?
The IUPAC name of [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane (CID 101257474) is [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane.
What is the SMILES notation for [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?
The canonical SMILES for [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane is COc1cc(OC)c([C@H]2C[C@H]3C[C@@H](/C2=C\C#C[Si](C)(C)C)C3(C)C)c(OC)c1[C@H]1C[C@H]2C[C@@H](/C1=C\C#C[Si](C)(C)C)C2(C)C.
What is the InChIKey of [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?
The InChIKey is NJGFAEDFDQPGOV-ZTMIZXRVSA-N. The full InChI is InChI=1S/C39H56O3Si2/c1-38(2)25-20-29(27(31(38)22-25)16-14-18-43(8,9)10)35-33(40-5)24-34(41-6)36(37(35)42-7)30-21-26-23-32(39(26,3)4)28(30)17-15-19-44(11,12)13/h16-17,24-26,29-32H,20-23H2,1-13H3/b27-16-,28-17-/t25-,26-,29-,30-,31-,32-/m0/s1.
What are the key properties of [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane?
[(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane has a molecular weight of 629.05 g/mol, XLogP of 9.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[(1R,3S,5R)-3-[3-[(1R,2E,3S,5R)-6,6-dimethyl-2-(3-trimethylsilylprop-2-ynylidene)-3-bicyclo[3.1.1]heptanyl]-2,4,6-trimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]prop-1-ynyl]-trimethylsilane is sourced from PubChem (CID 101257474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).