(1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C17H28O4Si — CID 11198126

IUPAC(1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCO[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(O[Si](C)(C)C(C)(C)C)C=C[C@]2(C)O1
InChIInChI=1S/C17H28O4Si/c1-15(2,3)22(6,7)21-17-9-8-16(4,20-17)13-11(18)10-12(19-5)14(13)17/h8-9,12-14H,10H2,1-7H3/t12-,13-,14+,16+,17+/m1/s1
InChIKeyJKLTXDSLJWFLMZ-BJMQQELFSA-N
MW324.49 g/mol
LogP3.28
Rot. Bonds3

About (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11198126) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11198126
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCO[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(O[Si](C)(C)C(C)(C)C)C=C[C@]2(C)O1
InChIInChI=1S/C17H28O4Si/c1-15(2,3)22(6,7)21-17-9-8-16(4,20-17)13-11(18)10-12(19-5)14(13)17/h8-9,12-14H,10H2,1-7H3/t12-,13-,14+,16+,17+/m1/s1
InChIKeyJKLTXDSLJWFLMZ-BJMQQELFSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.28
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 (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11198126) is (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CO[C@@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(O[Si](C)(C)C(C)(C)C)C=C[C@]2(C)O1.
What is the InChIKey of (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is JKLTXDSLJWFLMZ-BJMQQELFSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-15(2,3)22(6,7)21-17-9-8-16(4,20-17)13-11(18)10-12(19-5)14(13)17/h8-9,12-14H,10H2,1-7H3/t12-,13-,14+,16+,17+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 324.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11198126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).