[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate

C27H42O4Si — CID 11026892

IUPAC[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate
SMILESC=C1CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)C3=C1CCC[C@H]3OC(C)=O)C2(C)C
InChIInChI=1S/C27H42O4Si/c1-16-14-20-17(2)23(31-32(9,10)26(4,5)6)15-21(27(20,7)8)25(29)24-19(16)12-11-13-22(24)30-18(3)28/h21-23H,1,11-15H2,2-10H3/t21-,22+,23-/m0/s1
InChIKeyYPZIDRBPQHURSJ-ZRBLBEILSA-N
MW458.72 g/mol
LogP6.68
Rot. Bonds3

About [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate

[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate (PubChem CID 11026892) has the molecular formula C27H42O4Si and a molecular weight of 458.72 g/mol. Its IUPAC name is [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate.

Molecular Properties

Compound Name[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate
PubChem CID11026892
Molecular FormulaC27H42O4Si
Molecular Weight458.72 g/mol
Exact Mass458.29
IUPAC Name[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate
SMILESC=C1CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)C3=C1CCC[C@H]3OC(C)=O)C2(C)C
InChIInChI=1S/C27H42O4Si/c1-16-14-20-17(2)23(31-32(9,10)26(4,5)6)15-21(27(20,7)8)25(29)24-19(16)12-11-13-22(24)30-18(3)28/h21-23H,1,11-15H2,2-10H3/t21-,22+,23-/m0/s1
InChIKeyYPZIDRBPQHURSJ-ZRBLBEILSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.68
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'}

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Related Compounds

[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate
CID 11058065
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10973989
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
tert-butyl-[(1S,3Z)-3-(iodomethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 134887343
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one
CID 11114602
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,10,10-trimethylbicyclo[4.3.1]dec-6-en-2-one
CID 101029675
tert-butyl-(5-cyclopentylidenecyclooctyl)oxy-dimethylsilane
CID 10638575

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate?
The IUPAC name of [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate (CID 11026892) is [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate.
What is the SMILES notation for [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate?
The canonical SMILES for [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate is C=C1CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)C3=C1CCC[C@H]3OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate?
The InChIKey is YPZIDRBPQHURSJ-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H42O4Si/c1-16-14-20-17(2)23(31-32(9,10)26(4,5)6)15-21(27(20,7)8)25(29)24-19(16)12-11-13-22(24)30-18(3)28/h21-23H,1,11-15H2,2-10H3/t21-,22+,23-/m0/s1.
What are the key properties of [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate?
[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate has a molecular weight of 458.72 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate is sourced from PubChem (CID 11026892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).