(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one

C27H52O3Si2 — CID 22816320

IUPAC(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one
SMILESCCCCCC(/C=C/[C@H]1[C@@H]2CC(=O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-12-13-14-15-20(29-31(8,9)26(2,3)4)16-17-21-22-18-24(28)23(22)19-25(21)30-32(10,11)27(5,6)7/h16-17,20-23,25H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22-,23+,25-/m0/s1
InChIKeyIQBLIIWMGKOYEO-GFESDJTRSA-N
MW480.88 g/mol
LogP8.13
Rot. Bonds10

About (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one

(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one (PubChem CID 22816320) has the molecular formula C27H52O3Si2 and a molecular weight of 480.88 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one
PubChem CID22816320
Molecular FormulaC27H52O3Si2
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Name(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one
SMILESCCCCCC(/C=C/[C@H]1[C@@H]2CC(=O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si2/c1-12-13-14-15-20(29-31(8,9)26(2,3)4)16-17-21-22-18-24(28)23(22)19-25(21)30-32(10,11)27(5,6)7/h16-17,20-23,25H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22-,23+,25-/m0/s1
InChIKeyIQBLIIWMGKOYEO-GFESDJTRSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 58.13
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 (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one (CID 22816320) is (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one is CCCCCC(/C=C/[C@H]1[C@@H]2CC(=O)[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
The InChIKey is IQBLIIWMGKOYEO-GFESDJTRSA-N. The full InChI is InChI=1S/C27H52O3Si2/c1-12-13-14-15-20(29-31(8,9)26(2,3)4)16-17-21-22-18-24(28)23(22)19-25(21)30-32(10,11)27(5,6)7/h16-17,20-23,25H,12-15,18-19H2,1-11H3/b17-16+/t20?,21-,22-,23+,25-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one has a molecular weight of 480.88 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 22816320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).