(1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one

C18H30O2Si — CID 10494906

IUPAC(1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one
SMILESC=C[C@]12C(=O)[C@H](C)[C@@]1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C
InChIInChI=1S/C18H30O2Si/c1-10-18-12(2)14(20-21(8,9)16(4,5)6)11-17(18,7)13(3)15(18)19/h10,13H,1,11H2,2-9H3/t13-,17+,18-/m0/s1
InChIKeyRMRRCZYLRRUIGT-VHSSKADRSA-N
MW306.52 g/mol
LogP5.08
Rot. Bonds3

About (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one

(1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one (PubChem CID 10494906) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one
PubChem CID10494906
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name(1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one
SMILESC=C[C@]12C(=O)[C@H](C)[C@@]1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C
InChIInChI=1S/C18H30O2Si/c1-10-18-12(2)14(20-21(8,9)16(4,5)6)11-17(18,7)13(3)15(18)19/h10,13H,1,11H2,2-9H3/t13-,17+,18-/m0/s1
InChIKeyRMRRCZYLRRUIGT-VHSSKADRSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one (CID 10494906) is (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one is C=C[C@]12C(=O)[C@H](C)[C@@]1(C)CC(O[Si](C)(C)C(C)(C)C)=C2C.
What is the InChIKey of (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is RMRRCZYLRRUIGT-VHSSKADRSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-10-18-12(2)14(20-21(8,9)16(4,5)6)11-17(18,7)13(3)15(18)19/h10,13H,1,11H2,2-9H3/t13-,17+,18-/m0/s1.
What are the key properties of (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one?
(1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 306.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-1,4,7-trimethylbicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 10494906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).