[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane

C35H70O3Si3 — CID 22850344

IUPAC[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane
SMILESC=C1C[C@@H]2[C@H](/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O[Si](CC)(CC)CC
InChIInChI=1S/C35H70O3Si3/c1-16-20-21-22-28(36-39(12,13)34(6,7)8)23-24-29-30-25-27(5)33(38-41(17-2,18-3)19-4)31(30)26-32(29)37-40(14,15)35(9,10)11/h23-24,28-33H,5,16-22,25-26H2,1-4,6-15H3/b24-23+/t28-,29-,30+,31-,32+,33?/m0/s1
InChIKeyHZGVPAGRHDAOMN-JRVFXDJISA-N
MW623.20 g/mol
LogP11.51
Rot. Bonds15

About [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane

[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane (PubChem CID 22850344) 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(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane
PubChem CID22850344
Molecular FormulaC35H70O3Si3
Molecular Weight623.20 g/mol
Exact Mass622.46
IUPAC Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane
SMILESC=C1C[C@@H]2[C@H](/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O[Si](CC)(CC)CC
InChIInChI=1S/C35H70O3Si3/c1-16-20-21-22-28(36-39(12,13)34(6,7)8)23-24-29-30-25-27(5)33(38-41(17-2,18-3)19-4)31(30)26-32(29)37-40(14,15)35(9,10)11/h23-24,28-33H,5,16-22,25-26H2,1-4,6-15H3/b24-23+/t28-,29-,30+,31-,32+,33?/m0/s1
InChIKeyHZGVPAGRHDAOMN-JRVFXDJISA-N
XLogP11.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 511.51
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(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane?
The IUPAC name of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane (CID 22850344) is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane?
The canonical SMILES for [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane is C=C1C[C@@H]2[C@H](/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1O[Si](CC)(CC)CC.
What is the InChIKey of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane?
The InChIKey is HZGVPAGRHDAOMN-JRVFXDJISA-N. The full InChI is InChI=1S/C35H70O3Si3/c1-16-20-21-22-28(36-39(12,13)34(6,7)8)23-24-29-30-25-27(5)33(38-41(17-2,18-3)19-4)31(30)26-32(29)37-40(14,15)35(9,10)11/h23-24,28-33H,5,16-22,25-26H2,1-4,6-15H3/b24-23+/t28-,29-,30+,31-,32+,33?/m0/s1.
What are the key properties of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane?
[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane has a molecular weight of 623.20 g/mol, XLogP of 11.51, 15 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(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]oxy-triethylsilane is sourced from PubChem (CID 22850344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).