[(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane

C35H70O3Si3 — CID 173350145

IUPAC[(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane
SMILESC=C1C[C@H]2[C@@H](C=C[C@H](CCCCCO[SiH](C)C)C(C)(C)C)[C@H](C(C)(C)C)C[C@@]2(O[SiH](C)C)C1O[Si](CC)(CC)CC
InChIInChI=1S/C35H70O3Si3/c1-15-41(16-2,17-3)37-32-27(4)25-30-29(31(34(8,9)10)26-35(30,32)38-40(13)14)23-22-28(33(5,6)7)21-19-18-20-24-36-39(11)12/h22-23,28-32,39-40H,4,15-21,24-26H2,1-3,5-14H3/t28-,29+,30-,31+,32?,35-/m0/s1
InChIKeyVIIXHDQEUSZOPF-ZTRKCHHDSA-N
MW623.20 g/mol
LogP10.15
Rot. Bonds16

About [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane

[(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane (PubChem CID 173350145) has the molecular formula C35H70O3Si3 and a molecular weight of 623.20 g/mol. Its IUPAC name is [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane
PubChem CID173350145
Molecular FormulaC35H70O3Si3
Molecular Weight623.20 g/mol
Exact Mass622.46
IUPAC Name[(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane
SMILESC=C1C[C@H]2[C@@H](C=C[C@H](CCCCCO[SiH](C)C)C(C)(C)C)[C@H](C(C)(C)C)C[C@@]2(O[SiH](C)C)C1O[Si](CC)(CC)CC
InChIInChI=1S/C35H70O3Si3/c1-15-41(16-2,17-3)37-32-27(4)25-30-29(31(34(8,9)10)26-35(30,32)38-40(13)14)23-22-28(33(5,6)7)21-19-18-20-24-36-39(11)12/h22-23,28-32,39-40H,4,15-21,24-26H2,1-3,5-14H3/t28-,29+,30-,31+,32?,35-/m0/s1
InChIKeyVIIXHDQEUSZOPF-ZTRKCHHDSA-N
XLogP10.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane?
The IUPAC name of [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane (CID 173350145) is [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane?
The canonical SMILES for [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane is C=C1C[C@H]2[C@@H](C=C[C@H](CCCCCO[SiH](C)C)C(C)(C)C)[C@H](C(C)(C)C)C[C@@]2(O[SiH](C)C)C1O[Si](CC)(CC)CC.
What is the InChIKey of [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane?
The InChIKey is VIIXHDQEUSZOPF-ZTRKCHHDSA-N. The full InChI is InChI=1S/C35H70O3Si3/c1-15-41(16-2,17-3)37-32-27(4)25-30-29(31(34(8,9)10)26-35(30,32)38-40(13)14)23-22-28(33(5,6)7)21-19-18-20-24-36-39(11)12/h22-23,28-32,39-40H,4,15-21,24-26H2,1-3,5-14H3/t28-,29+,30-,31+,32?,35-/m0/s1.
What are the key properties of [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane?
[(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane has a molecular weight of 623.20 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6aS)-5-tert-butyl-4-[(3S)-3-tert-butyl-8-dimethylsilyloxyoct-1-enyl]-6a-dimethylsilyloxy-2-methylidene-1,3,3a,4,5,6-hexahydropentalen-1-yl]oxy-triethylsilane is sourced from PubChem (CID 173350145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).