[(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane

C33H62O2Si2 — CID 173360708

IUPAC[(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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(\C)[C@@H](CCCCCO[SiH3])C(C)(C)C)[C@H]2C1
InChIInChI=1S/C33H62O2Si2/c1-12-13-15-18-26-21-27-23-30(35-37(10,11)33(7,8)9)31(28(27)22-26)25(3)24(2)29(32(4,5)6)19-16-14-17-20-34-36/h12,21,27-31H,1,13-20,22-23H2,2-11,36H3/b25-24+/t27-,28-,29+,30+,31+/m0/s1
InChIKeyFXTNDRACLORGMH-OZLDANIZSA-N
MW547.03 g/mol
LogP9.17
Rot. Bonds14

About [(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane

[(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 173360708) has the molecular formula C33H62O2Si2 and a molecular weight of 547.03 g/mol. Its IUPAC name is [(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID173360708
Molecular FormulaC33H62O2Si2
Molecular Weight547.03 g/mol
Exact Mass546.43
IUPAC Name[(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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(\C)[C@@H](CCCCCO[SiH3])C(C)(C)C)[C@H]2C1
InChIInChI=1S/C33H62O2Si2/c1-12-13-15-18-26-21-27-23-30(35-37(10,11)33(7,8)9)31(28(27)22-26)25(3)24(2)29(32(4,5)6)19-16-14-17-20-34-36/h12,21,27-31H,1,13-20,22-23H2,2-11,36H3/b25-24+/t27-,28-,29+,30+,31+/m0/s1
InChIKeyFXTNDRACLORGMH-OZLDANIZSA-N
XLogP9.17
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 ≤ 59.17
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-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 173360708) is [(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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(\C)[C@@H](CCCCCO[SiH3])C(C)(C)C)[C@H]2C1.
What is the InChIKey of [(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FXTNDRACLORGMH-OZLDANIZSA-N. The full InChI is InChI=1S/C33H62O2Si2/c1-12-13-15-18-26-21-27-23-30(35-37(10,11)33(7,8)9)31(28(27)22-26)25(3)24(2)29(32(4,5)6)19-16-14-17-20-34-36/h12,21,27-31H,1,13-20,22-23H2,2-11,36H3/b25-24+/t27-,28-,29+,30+,31+/m0/s1.
What are the key properties of [(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,3aS,6aS)-3-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-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 9.17, 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-[(E,4S)-4-tert-butyl-3-methyl-9-silyloxynon-2-en-2-yl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 173360708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).