(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one

C19H36O2Si2 — CID 135068591

IUPAC(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@H]([Si](C)(C)C)[C@H]2CCC[C@@H]1C(=O)C2
InChIInChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-17-13-18(22(4,5)6)14-10-9-11-15(17)16(20)12-14/h13-15,18H,9-12H2,1-8H3/t14-,15+,18-/m0/s1
InChIKeyVPDCFTLGSOARDH-DAYGRLMNSA-N
MW352.67 g/mol
LogP5.99
Rot. Bonds3

About (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one

(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one (PubChem CID 135068591) has the molecular formula C19H36O2Si2 and a molecular weight of 352.67 g/mol. Its IUPAC name is (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one.

Molecular Properties

Compound Name(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
PubChem CID135068591
Molecular FormulaC19H36O2Si2
Molecular Weight352.67 g/mol
Exact Mass352.23
IUPAC Name(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@H]([Si](C)(C)C)[C@H]2CCC[C@@H]1C(=O)C2
InChIInChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-17-13-18(22(4,5)6)14-10-9-11-15(17)16(20)12-14/h13-15,18H,9-12H2,1-8H3/t14-,15+,18-/m0/s1
InChIKeyVPDCFTLGSOARDH-DAYGRLMNSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one?
The IUPAC name of (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one (CID 135068591) is (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one.
What is the SMILES notation for (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one?
The canonical SMILES for (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one is CC(C)(C)[Si](C)(C)OC1=C[C@H]([Si](C)(C)C)[C@H]2CCC[C@@H]1C(=O)C2.
What is the InChIKey of (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one?
The InChIKey is VPDCFTLGSOARDH-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H36O2Si2/c1-19(2,3)23(7,8)21-17-13-18(22(4,5)6)14-10-9-11-15(17)16(20)12-14/h13-15,18H,9-12H2,1-8H3/t14-,15+,18-/m0/s1.
What are the key properties of (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one?
(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one has a molecular weight of 352.67 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one is sourced from PubChem (CID 135068591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).