(1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one

C21H40O3Si2 — CID 22816316

IUPAC(1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one
SMILESCCCCCC(/C=C/[C@H]1C(O[Si](C)(C)C)C[C@H]2C(=O)C[C@H]21)O[Si](C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-8-9-10-11-16(23-25(2,3)4)12-13-17-18-14-20(22)19(18)15-21(17)24-26(5,6)7/h12-13,16-19,21H,8-11,14-15H2,1-7H3/b13-12+/t16?,17-,18+,19-,21?/m1/s1
InChIKeyJZTYEVUONTYXPN-HNCPPAHKSA-N
MW396.72 g/mol
LogP5.79
Rot. Bonds10

About (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one

(1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one (PubChem CID 22816316) has the molecular formula C21H40O3Si2 and a molecular weight of 396.72 g/mol. Its IUPAC name is (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one
PubChem CID22816316
Molecular FormulaC21H40O3Si2
Molecular Weight396.72 g/mol
Exact Mass396.25
IUPAC Name(1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one
SMILESCCCCCC(/C=C/[C@H]1C(O[Si](C)(C)C)C[C@H]2C(=O)C[C@H]21)O[Si](C)(C)C
InChIInChI=1S/C21H40O3Si2/c1-8-9-10-11-16(23-25(2,3)4)12-13-17-18-14-20(22)19(18)15-21(17)24-26(5,6)7/h12-13,16-19,21H,8-11,14-15H2,1-7H3/b13-12+/t16?,17-,18+,19-,21?/m1/s1
InChIKeyJZTYEVUONTYXPN-HNCPPAHKSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.72
LogP ≤ 55.79
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,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one (CID 22816316) is (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one is CCCCCC(/C=C/[C@H]1C(O[Si](C)(C)C)C[C@H]2C(=O)C[C@H]21)O[Si](C)(C)C.
What is the InChIKey of (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
The InChIKey is JZTYEVUONTYXPN-HNCPPAHKSA-N. The full InChI is InChI=1S/C21H40O3Si2/c1-8-9-10-11-16(23-25(2,3)4)12-13-17-18-14-20(22)19(18)15-21(17)24-26(5,6)7/h12-13,16-19,21H,8-11,14-15H2,1-7H3/b13-12+/t16?,17-,18+,19-,21?/m1/s1.
What are the key properties of (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one?
(1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one has a molecular weight of 396.72 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]bicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 22816316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).