[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate

C31H58O4Si2 — CID 70410095

IUPAC[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate
SMILESCCCCC[C@@H](/C=C\[C@H]1[C@H]2CC(COC(C)=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O4Si2/c1-13-14-15-16-26(34-36(9,10)30(3,4)5)17-18-27-28-20-24(22-33-23(2)32)19-25(28)21-29(27)35-37(11,12)31(6,7)8/h17-19,25-29H,13-16,20-22H2,1-12H3/b18-17-/t25-,26-,27-,28-,29+/m0/s1
InChIKeyBCHZTLLFMQWGHZ-WUNDWDHWSA-N
MW550.97 g/mol
LogP9.05
Rot. Bonds12

About [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate

[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate (PubChem CID 70410095) has the molecular formula C31H58O4Si2 and a molecular weight of 550.97 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate
PubChem CID70410095
Molecular FormulaC31H58O4Si2
Molecular Weight550.97 g/mol
Exact Mass550.39
IUPAC Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate
SMILESCCCCC[C@@H](/C=C\[C@H]1[C@H]2CC(COC(C)=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O4Si2/c1-13-14-15-16-26(34-36(9,10)30(3,4)5)17-18-27-28-20-24(22-33-23(2)32)19-25(28)21-29(27)35-37(11,12)31(6,7)8/h17-19,25-29H,13-16,20-22H2,1-12H3/b18-17-/t25-,26-,27-,28-,29+/m0/s1
InChIKeyBCHZTLLFMQWGHZ-WUNDWDHWSA-N
XLogP9.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate (CID 70410095) is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate is CCCCC[C@@H](/C=C\[C@H]1[C@H]2CC(COC(C)=O)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate?
The InChIKey is BCHZTLLFMQWGHZ-WUNDWDHWSA-N. The full InChI is InChI=1S/C31H58O4Si2/c1-13-14-15-16-26(34-36(9,10)30(3,4)5)17-18-27-28-20-24(22-33-23(2)32)19-25(28)21-29(27)35-37(11,12)31(6,7)8/h17-19,25-29H,13-16,20-22H2,1-12H3/b18-17-/t25-,26-,27-,28-,29+/m0/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate?
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate has a molecular weight of 550.97 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl acetate is sourced from PubChem (CID 70410095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).