(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

C23H36O4Si — CID 134839129

IUPAC(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
SMILESC=C[C@H]1C2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)[C@]1(C)O[C@@H]3CC(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C23H36O4Si/c1-10-15-21(5)12-11-16(27-28(8,9)20(2,3)4)22(15,6)23(7)19(21)18-14(26-23)13-17(24)25-18/h10-12,14-16,18-19H,1,13H2,2-9H3/t14-,15+,16+,18+,19-,21?,22?,23-/m1/s1
InChIKeyWHBVLNKEAZSSGR-ATRIABMESA-N
MW404.62 g/mol
LogP4.86
Rot. Bonds3

About (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

(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 (PubChem CID 134839129) has the molecular formula C23H36O4Si and a molecular weight of 404.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134839129
Molecular FormulaC23H36O4Si
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name(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
SMILESC=C[C@H]1C2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)[C@]1(C)O[C@@H]3CC(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C23H36O4Si/c1-10-15-21(5)12-11-16(27-28(8,9)20(2,3)4)22(15,6)23(7)19(21)18-14(26-23)13-17(24)25-18/h10-12,14-16,18-19H,1,13H2,2-9H3/t14-,15+,16+,18+,19-,21?,22?,23-/m1/s1
InChIKeyWHBVLNKEAZSSGR-ATRIABMESA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 91867434
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
CID 11524007
(1R,2S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-12-ene-3,5,10-trione
CID 12187921
(1R,2R,6S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-12-ene-3,5,10-trione
CID 12187942
dimethyl (3R,3'R,3aS,5'S,7aR)-5'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3a-dimethylspiro[2,4,5,7a-tetrahydroindene-3,2'-oxolane]-1,1-dicarboxylate
CID 177519322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1C2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)[C@]1(C)O[C@@H]3CC(=O)O[C@@H]3[C@H]21.
What is the InChIKey of (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?
The InChIKey is WHBVLNKEAZSSGR-ATRIABMESA-N. The full InChI is InChI=1S/C23H36O4Si/c1-10-15-21(5)12-11-16(27-28(8,9)20(2,3)4)22(15,6)23(7)19(21)18-14(26-23)13-17(24)25-18/h10-12,14-16,18-19H,1,13H2,2-9H3/t14-,15+,16+,18+,19-,21?,22?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134839129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).