[(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate

C24H42O6Si — CID 102595992

IUPAC[(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
SMILESCO[C@@H]1O[C@@]23[C@@H](OC(C)=O)C/C(C)=C\[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2CC3(C)C
InChIInChI=1S/C24H42O6Si/c1-14-11-17(26)20(30-31(9,10)22(3,4)5)19-16-13-23(6,7)24(16,29-21(19)27-8)18(12-14)28-15(2)25/h11,16-21,26H,12-13H2,1-10H3/b14-11-/t16-,17-,18+,19+,20+,21-,24-/m1/s1
InChIKeyBCQVSGLPIASHAW-YKPYQPKWSA-N
MW454.68 g/mol
LogP4.42
Rot. Bonds4

About [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate

[(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate (PubChem CID 102595992) has the molecular formula C24H42O6Si and a molecular weight of 454.68 g/mol. Its IUPAC name is [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
PubChem CID102595992
Molecular FormulaC24H42O6Si
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name[(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
SMILESCO[C@@H]1O[C@@]23[C@@H](OC(C)=O)C/C(C)=C\[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2CC3(C)C
InChIInChI=1S/C24H42O6Si/c1-14-11-17(26)20(30-31(9,10)22(3,4)5)19-16-13-23(6,7)24(16,29-21(19)27-8)18(12-14)28-15(2)25/h11,16-21,26H,12-13H2,1-10H3/b14-11-/t16-,17-,18+,19+,20+,21-,24-/m1/s1
InChIKeyBCQVSGLPIASHAW-YKPYQPKWSA-N
XLogP4.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate?
The IUPAC name of [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate (CID 102595992) is [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate is CO[C@@H]1O[C@@]23[C@@H](OC(C)=O)C/C(C)=C\[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2CC3(C)C.
What is the InChIKey of [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate?
The InChIKey is BCQVSGLPIASHAW-YKPYQPKWSA-N. The full InChI is InChI=1S/C24H42O6Si/c1-14-11-17(26)20(30-31(9,10)22(3,4)5)19-16-13-23(6,7)24(16,29-21(19)27-8)18(12-14)28-15(2)25/h11,16-21,26H,12-13H2,1-10H3/b14-11-/t16-,17-,18+,19+,20+,21-,24-/m1/s1.
What are the key properties of [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate?
[(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate has a molecular weight of 454.68 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4Z,6R,7R,8S,9R,13R)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-13-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate is sourced from PubChem (CID 102595992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).