[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate

C22H30O4Si — CID 102121264

IUPAC[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
SMILESCC(=O)O[C@H]1C#C/C=C\C#C[C@]2(O[Si](C)(C)C(C)(C)C)CC1=C(C)[C@H](O)C2
InChIInChI=1S/C22H30O4Si/c1-16-18-14-22(15-19(16)24,26-27(6,7)21(3,4)5)13-11-9-8-10-12-20(18)25-17(2)23/h8-9,19-20,24H,14-15H2,1-7H3/b9-8-/t19-,20+,22+/m1/s1
InChIKeyFUOPILSMFFQARR-CAWPUGCMSA-N
MW386.56 g/mol
LogP3.73
Rot. Bonds3

About [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate

[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate (PubChem CID 102121264) has the molecular formula C22H30O4Si and a molecular weight of 386.56 g/mol. Its IUPAC name is [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate.

Molecular Properties

Compound Name[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
PubChem CID102121264
Molecular FormulaC22H30O4Si
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
SMILESCC(=O)O[C@H]1C#C/C=C\C#C[C@]2(O[Si](C)(C)C(C)(C)C)CC1=C(C)[C@H](O)C2
InChIInChI=1S/C22H30O4Si/c1-16-18-14-22(15-19(16)24,26-27(6,7)21(3,4)5)13-11-9-8-10-12-20(18)25-17(2)23/h8-9,19-20,24H,14-15H2,1-7H3/b9-8-/t19-,20+,22+/m1/s1
InChIKeyFUOPILSMFFQARR-CAWPUGCMSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
The IUPAC name of [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate (CID 102121264) is [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate.
What is the SMILES notation for [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
The canonical SMILES for [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate is CC(=O)O[C@H]1C#C/C=C\C#C[C@]2(O[Si](C)(C)C(C)(C)C)CC1=C(C)[C@H](O)C2.
What is the InChIKey of [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
The InChIKey is FUOPILSMFFQARR-CAWPUGCMSA-N. The full InChI is InChI=1S/C22H30O4Si/c1-16-18-14-22(15-19(16)24,26-27(6,7)21(3,4)5)13-11-9-8-10-12-20(18)25-17(2)23/h8-9,19-20,24H,14-15H2,1-7H3/b9-8-/t19-,20+,22+/m1/s1.
What are the key properties of [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate has a molecular weight of 386.56 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate is sourced from PubChem (CID 102121264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).