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

C33H62O2Si2 — CID 54320893

IUPAC[(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C33H62O2Si2/c1-13-15-17-19-26-23-27-25-31(35-37(11,12)33(6,7)8)29(30(27)24-26)22-21-28(20-18-16-14-2)34-36(9,10)32(3,4)5/h13,21-23,27-31H,1,14-20,24-25H2,2-12H3/t27-,28-,29-,30-,31+/m0/s1
InChIKeySROUGBVQEVTHFG-STVCLKQXSA-N
MW547.03 g/mol
LogP10.84
Rot. Bonds14

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

[(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 54320893) has the molecular formula C33H62O2Si2 and a molecular weight of 547.03 g/mol. Its IUPAC name is [(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID54320893
Molecular FormulaC33H62O2Si2
Molecular Weight547.03 g/mol
Exact Mass546.43
IUPAC Name[(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C33H62O2Si2/c1-13-15-17-19-26-23-27-25-31(35-37(11,12)33(6,7)8)29(30(27)24-26)22-21-28(20-18-16-14-2)34-36(9,10)32(3,4)5/h13,21-23,27-31H,1,14-20,24-25H2,2-12H3/t27-,28-,29-,30-,31+/m0/s1
InChIKeySROUGBVQEVTHFG-STVCLKQXSA-N
XLogP10.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 510.84
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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 54320893) is [(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of [(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SROUGBVQEVTHFG-STVCLKQXSA-N. The full InChI is InChI=1S/C33H62O2Si2/c1-13-15-17-19-26-23-27-25-31(35-37(11,12)33(6,7)8)29(30(27)24-26)22-21-28(20-18-16-14-2)34-36(9,10)32(3,4)5/h13,21-23,27-31H,1,14-20,24-25H2,2-12H3/t27-,28-,29-,30-,31+/m0/s1.
What are the key properties of [(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,3aS,6aS)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 547.03 g/mol, XLogP of 10.84, 14 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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 54320893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).