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

C25H40O6Si — CID 134841529

IUPACethyl (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
SMILESCCOC(=O)[C@@]12C[C@H]3CC[C@@](C)(OC1=O)[C@]32OC[C@H]1C=CCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O6Si/c1-8-28-20(26)24-15-18-13-14-23(5,30-21(24)27)25(18,24)29-16-17-11-9-10-12-19(17)31-32(6,7)22(2,3)4/h9,11,17-19H,8,10,12-16H2,1-7H3/t17-,18-,19-,23-,24+,25-/m1/s1
InChIKeyIVAAKBGZIMLPCR-GZFIQXFKSA-N
MW464.68 g/mol
LogP4.78
Rot. Bonds7

About 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

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 (PubChem CID 134841529) has the molecular formula C25H40O6Si and a molecular weight of 464.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134841529
Molecular FormulaC25H40O6Si
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]12C[C@H]3CC[C@@](C)(OC1=O)[C@]32OC[C@H]1C=CCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O6Si/c1-8-28-20(26)24-15-18-13-14-23(5,30-21(24)27)25(18,24)29-16-17-11-9-10-12-19(17)31-32(6,7)22(2,3)4/h9,11,17-19H,8,10,12-16H2,1-7H3/t17-,18-,19-,23-,24+,25-/m1/s1
InChIKeyIVAAKBGZIMLPCR-GZFIQXFKSA-N
XLogP4.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2S,3R,7R,9R,11S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-14-ethenyl-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-en-5-one
CID 134839129
ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841527
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841567
(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841568
(2S,3R,7R,9R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-14-ethenyl-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-en-5-one
CID 135067068
(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
CID 178270082
CID 178270082
methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70524788
(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
(3aS,6aR,7S,9aR)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11416827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12C[C@H]3CC[C@@](C)(OC1=O)[C@]32OC[C@H]1C=CCC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IVAAKBGZIMLPCR-GZFIQXFKSA-N. The full InChI is InChI=1S/C25H40O6Si/c1-8-28-20(26)24-15-18-13-14-23(5,30-21(24)27)25(18,24)29-16-17-11-9-10-12-19(17)31-32(6,7)22(2,3)4/h9,11,17-19H,8,10,12-16H2,1-7H3/t17-,18-,19-,23-,24+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.68 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).