(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one

C21H36O3Si — CID 11382952

IUPAC(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H]2CC(C)(C)[C@@H]3OC(=O)[C@@H](C/C=C\[C@@H]1C)[C@H]23
InChIInChI=1S/C21H36O3Si/c1-7-25(8-2,9-3)24-18-14(4)11-10-12-15-17-16(18)13-21(5,6)19(17)23-20(15)22/h10-11,14-19H,7-9,12-13H2,1-6H3/b11-10-/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKeyAQLRBNZHNWTPKS-XCECJEAUSA-N
MW364.60 g/mol
LogP5.18
Rot. Bonds5

About (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one

(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one (PubChem CID 11382952) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one.

Molecular Properties

Compound Name(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
PubChem CID11382952
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H]2CC(C)(C)[C@@H]3OC(=O)[C@@H](C/C=C\[C@@H]1C)[C@H]23
InChIInChI=1S/C21H36O3Si/c1-7-25(8-2,9-3)24-18-14(4)11-10-12-15-17-16(18)13-21(5,6)19(17)23-20(15)22/h10-11,14-19H,7-9,12-13H2,1-6H3/b11-10-/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKeyAQLRBNZHNWTPKS-XCECJEAUSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.18
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'}

Analyze (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one with MolForge

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Related Compounds

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57321819
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 69963051
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 69963561
(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70436025
(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one
CID 11120908
methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 102197769
ethyl (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841529
methyl (2S,3R,4S,5S,6Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 134849312
(1R,5S,7R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-4-iodopent-3-enyl]-6,6-dimethyl-4-oxatricyclo[3.3.0.02,7]octan-3-one
CID 134957381
(3aR,4S,6aS)-6,6-dimethyl-4-[(1S,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 135068734
(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
CID 154707116

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
The IUPAC name of (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one (CID 11382952) is (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one.
What is the SMILES notation for (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
The canonical SMILES for (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one is CC[Si](CC)(CC)O[C@H]1[C@@H]2CC(C)(C)[C@@H]3OC(=O)[C@@H](C/C=C\[C@@H]1C)[C@H]23.
What is the InChIKey of (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
The InChIKey is AQLRBNZHNWTPKS-XCECJEAUSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-7-25(8-2,9-3)24-18-14(4)11-10-12-15-17-16(18)13-21(5,6)19(17)23-20(15)22/h10-11,14-19H,7-9,12-13H2,1-6H3/b11-10-/t14-,15-,16+,17+,18+,19+/m0/s1.
What are the key properties of (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one?
(1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one has a molecular weight of 364.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8R,9S,10Z,13S)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one is sourced from PubChem (CID 11382952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).