[(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C28H46O4Si — CID 134949589

IUPAC[(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)C(=O)C[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C28H46O4Si/c1-10-33(11-2,12-3)32-25-17-28(9)14-13-24(31-20(6)29)18(4)22(28)15-21-16-23(30)19(5)26(25)27(21,7)8/h21-22,24-25H,4,10-17H2,1-3,5-9H3/t21-,22-,24+,25+,28+/m1/s1
InChIKeyWHBXRAPRUIYGSF-FFKCXYFBSA-N
MW474.76 g/mol
LogP7.01
Rot. Bonds6

About [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 134949589) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID134949589
Molecular FormulaC28H46O4Si
Molecular Weight474.76 g/mol
Exact Mass474.32
IUPAC Name[(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)C(=O)C[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C28H46O4Si/c1-10-33(11-2,12-3)32-25-17-28(9)14-13-24(31-20(6)29)18(4)22(28)15-21-16-23(30)19(5)26(25)27(21,7)8/h21-22,24-25H,4,10-17H2,1-3,5-9H3/t21-,22-,24+,25+,28+/m1/s1
InChIKeyWHBXRAPRUIYGSF-FFKCXYFBSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 134949589) is [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)C(=O)C[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is WHBXRAPRUIYGSF-FFKCXYFBSA-N. The full InChI is InChI=1S/C28H46O4Si/c1-10-33(11-2,12-3)32-25-17-28(9)14-13-24(31-20(6)29)18(4)22(28)15-21-16-23(30)19(5)26(25)27(21,7)8/h21-22,24-25H,4,10-17H2,1-3,5-9H3/t21-,22-,24+,25+,28+/m1/s1.
What are the key properties of [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 474.76 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8S,10S)-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 134949589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).