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

C33H60O2Si2 — CID 70408729

IUPAC[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCCCC1=C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C\[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H]2C1
InChIInChI=1S/C33H60O2Si2/c1-12-13-14-17-25-22-27-24-31(35-37(10,11)33(5,6)7)28(29(27)23-25)20-21-30(26-18-15-16-19-26)34-36(8,9)32(2,3)4/h12,20-22,26-31H,1,13-19,23-24H2,2-11H3/b21-20-/t27-,28-,29-,30+,31+/m0/s1
InChIKeyUTSYFKFEJZUVID-VYQPQPPKSA-N
MW545.01 g/mol
LogP10.45
Rot. Bonds11

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

[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 70408729) has the molecular formula C33H60O2Si2 and a molecular weight of 545.01 g/mol. Its IUPAC name is [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID70408729
Molecular FormulaC33H60O2Si2
Molecular Weight545.01 g/mol
Exact Mass544.41
IUPAC Name[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCCCC1=C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C\[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H]2C1
InChIInChI=1S/C33H60O2Si2/c1-12-13-14-17-25-22-27-24-31(35-37(10,11)33(5,6)7)28(29(27)23-25)20-21-30(26-18-15-16-19-26)34-36(8,9)32(2,3)4/h12,20-22,26-31H,1,13-19,23-24H2,2-11H3/b21-20-/t27-,28-,29-,30+,31+/m0/s1
InChIKeyUTSYFKFEJZUVID-VYQPQPPKSA-N
XLogP10.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 70408729) is [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane is C=CCCCC1=C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C\[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H]2C1.
What is the InChIKey of [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UTSYFKFEJZUVID-VYQPQPPKSA-N. The full InChI is InChI=1S/C33H60O2Si2/c1-12-13-14-17-25-22-27-24-31(35-37(10,11)33(5,6)7)28(29(27)23-25)20-21-30(26-18-15-16-19-26)34-36(8,9)32(2,3)4/h12,20-22,26-31H,1,13-19,23-24H2,2-11H3/b21-20-/t27-,28-,29-,30+,31+/m0/s1.
What are the key properties of [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 545.01 g/mol, XLogP of 10.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,6aS)-3-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 70408729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).