[(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate

C26H42O5Si — CID 10961574

IUPAC[(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)=CCC[C@]2(C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)OC[C@@]12C3=O
InChIInChI=1S/C26H42O5Si/c1-16-11-10-12-24(6)18(16)13-21(30-17(2)27)26-15-29-25(7,22(26)28)20(14-19(24)26)31-32(8,9)23(3,4)5/h11,18-21H,10,12-15H2,1-9H3/t18-,19+,20-,21-,24-,25+,26-/m0/s1
InChIKeyFCNDQWBIIOOPBJ-KFCOXGNHSA-N
MW462.70 g/mol
LogP5.44
Rot. Bonds3

About [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate

[(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate (PubChem CID 10961574) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
PubChem CID10961574
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name[(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)=CCC[C@]2(C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)OC[C@@]12C3=O
InChIInChI=1S/C26H42O5Si/c1-16-11-10-12-24(6)18(16)13-21(30-17(2)27)26-15-29-25(7,22(26)28)20(14-19(24)26)31-32(8,9)23(3,4)5/h11,18-21H,10,12-15H2,1-9H3/t18-,19+,20-,21-,24-,25+,26-/m0/s1
InChIKeyFCNDQWBIIOOPBJ-KFCOXGNHSA-N
XLogP5.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.44
H-Bond Donors ≤ 50
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,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
The IUPAC name of [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate (CID 10961574) is [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(C)=CCC[C@]2(C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)OC[C@@]12C3=O.
What is the InChIKey of [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
The InChIKey is FCNDQWBIIOOPBJ-KFCOXGNHSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-16-11-10-12-24(6)18(16)13-21(30-17(2)27)26-15-29-25(7,22(26)28)20(14-19(24)26)31-32(8,9)23(3,4)5/h11,18-21H,10,12-15H2,1-9H3/t18-,19+,20-,21-,24-,25+,26-/m0/s1.
What are the key properties of [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate?
[(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate has a molecular weight of 462.70 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,9S,10R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyl-16-oxo-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-5-en-2-yl] acetate is sourced from PubChem (CID 10961574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).