[(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C28H46O5Si — CID 24741783

IUPAC[(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H46O5Si/c1-10-34(11-2,12-3)33-23-16-28(9)14-13-21(30)17(4)25(28)26(32-19(6)29)20-15-22(31)18(5)24(23)27(20,7)8/h20-21,23,25-26,30H,4,10-16H2,1-3,5-9H3/t20-,21-,23-,25-,26+,28-/m0/s1
InChIKeyPKNWATSZLJVVTG-JTIHRVOVSA-N
MW490.76 g/mol
LogP5.98
Rot. Bonds6

About [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 24741783) has the molecular formula C28H46O5Si and a molecular weight of 490.76 g/mol. Its IUPAC name is [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID24741783
Molecular FormulaC28H46O5Si
Molecular Weight490.76 g/mol
Exact Mass490.31
IUPAC Name[(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H46O5Si/c1-10-34(11-2,12-3)33-23-16-28(9)14-13-21(30)17(4)25(28)26(32-19(6)29)20-15-22(31)18(5)24(23)27(20,7)8/h20-21,23,25-26,30H,4,10-16H2,1-3,5-9H3/t20-,21-,23-,25-,26+,28-/m0/s1
InChIKeyPKNWATSZLJVVTG-JTIHRVOVSA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 24741783) is [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O)CC[C@@]2(C)C[C@H](O[Si](CC)(CC)CC)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is PKNWATSZLJVVTG-JTIHRVOVSA-N. The full InChI is InChI=1S/C28H46O5Si/c1-10-34(11-2,12-3)33-23-16-28(9)14-13-21(30)17(4)25(28)26(32-19(6)29)20-15-22(31)18(5)24(23)27(20,7)8/h20-21,23,25-26,30H,4,10-16H2,1-3,5-9H3/t20-,21-,23-,25-,26+,28-/m0/s1.
What are the key properties of [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 490.76 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S,8S,10S)-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 24741783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).