[(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane

C46H80O4Si2 — CID 22525141

IUPAC[(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane
SMILESCC1=CCC[C@@](C)(O[Si](C)(C)C)[C@@H]2O[C@H](C/C(C)=C/CC[C@@](C)(O[Si](C)(C)C)[C@@H]3O[C@H](C1)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]13)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]12
InChIInChI=1S/C46H80O4Si2/c1-29(2)35-23-21-33(7)39-37-27-31(5)20-18-26-46(10,50-52(14,15)16)44-42-36(30(3)4)24-22-34(8)40(42)38(48-44)28-32(6)19-17-25-45(9,49-51(11,12)13)43(47-37)41(35)39/h19-22,29-30,35-44H,17-18,23-28H2,1-16H3/b31-20+,32-19?/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyGHYLWEDKJQIPCW-NBCWYHQESA-N
MW753.31 g/mol
LogP12.70
Rot. Bonds6

About [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane

[(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane (PubChem CID 22525141) has the molecular formula C46H80O4Si2 and a molecular weight of 753.31 g/mol. Its IUPAC name is [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane
PubChem CID22525141
Molecular FormulaC46H80O4Si2
Molecular Weight753.31 g/mol
Exact Mass752.56
IUPAC Name[(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane
SMILESCC1=CCC[C@@](C)(O[Si](C)(C)C)[C@@H]2O[C@H](C/C(C)=C/CC[C@@](C)(O[Si](C)(C)C)[C@@H]3O[C@H](C1)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]13)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]12
InChIInChI=1S/C46H80O4Si2/c1-29(2)35-23-21-33(7)39-37-27-31(5)20-18-26-46(10,50-52(14,15)16)44-42-36(30(3)4)24-22-34(8)40(42)38(48-44)28-32(6)19-17-25-45(9,49-51(11,12)13)43(47-37)41(35)39/h19-22,29-30,35-44H,17-18,23-28H2,1-16H3/b31-20+,32-19?/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyGHYLWEDKJQIPCW-NBCWYHQESA-N
XLogP12.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.31
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane?
The IUPAC name of [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane (CID 22525141) is [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane is CC1=CCC[C@@](C)(O[Si](C)(C)C)[C@@H]2O[C@H](C/C(C)=C/CC[C@@](C)(O[Si](C)(C)C)[C@@H]3O[C@H](C1)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]13)[C@H]1C(C)=CC[C@H](C(C)C)[C@H]12.
What is the InChIKey of [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane?
The InChIKey is GHYLWEDKJQIPCW-NBCWYHQESA-N. The full InChI is InChI=1S/C46H80O4Si2/c1-29(2)35-23-21-33(7)39-37-27-31(5)20-18-26-46(10,50-52(14,15)16)44-42-36(30(3)4)24-22-34(8)40(42)38(48-44)28-32(6)19-17-25-45(9,49-51(11,12)13)43(47-37)41(35)39/h19-22,29-30,35-44H,17-18,23-28H2,1-16H3/b31-20+,32-19?/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1.
What are the key properties of [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane?
[(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane has a molecular weight of 753.31 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5E,8R,9R,13R,14R,15R,16R,22R,23R,27R,28R)-2,6,10,16,20,24-hexamethyl-13,27-di(propan-2-yl)-16-trimethylsilyloxy-29,30-dioxapentacyclo[20.6.1.18,15.09,14.023,28]triaconta-5,10,19,24-tetraen-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 22525141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).