(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one

C20H34O3Si — CID 101223965

IUPAC(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C/C=C\C[C@@H]2C(=O)O[C@@H]3[C@H]2[C@H]1CC3(C)C
InChIInChI=1S/C20H34O3Si/c1-6-24(7-2,8-3)23-16-12-10-9-11-14-17-15(16)13-20(4,5)18(17)22-19(14)21/h9-10,14-18H,6-8,11-13H2,1-5H3/b10-9-/t14-,15-,16-,17+,18+/m0/s1
InChIKeyYSVNOODLSCRBFJ-GFTBWCHKSA-N
MW350.58 g/mol
LogP4.93
Rot. Bonds5

About (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one

(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one (PubChem CID 101223965) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one.

Molecular Properties

Compound Name(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
PubChem CID101223965
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
SMILESCC[Si](CC)(CC)O[C@H]1C/C=C\C[C@@H]2C(=O)O[C@@H]3[C@H]2[C@H]1CC3(C)C
InChIInChI=1S/C20H34O3Si/c1-6-24(7-2,8-3)23-16-12-10-9-11-14-17-15(16)13-20(4,5)18(17)22-19(14)21/h9-10,14-18H,6-8,11-13H2,1-5H3/b10-9-/t14-,15-,16-,17+,18+/m0/s1
InChIKeyYSVNOODLSCRBFJ-GFTBWCHKSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
The IUPAC name of (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one (CID 101223965) is (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one.
What is the SMILES notation for (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
The canonical SMILES for (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one is CC[Si](CC)(CC)O[C@H]1C/C=C\C[C@@H]2C(=O)O[C@@H]3[C@H]2[C@H]1CC3(C)C.
What is the InChIKey of (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
The InChIKey is YSVNOODLSCRBFJ-GFTBWCHKSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-6-24(7-2,8-3)23-16-12-10-9-11-14-17-15(16)13-20(4,5)18(17)22-19(14)21/h9-10,14-18H,6-8,11-13H2,1-5H3/b10-9-/t14-,15-,16-,17+,18+/m0/s1.
What are the key properties of (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
(1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one has a molecular weight of 350.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8S,10Z,13S)-5,5-dimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one is sourced from PubChem (CID 101223965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).