[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate

C30H38O7SSi2 — CID 102257448

IUPAC[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@@H](OC[C@H]1OC(C)=O)[C@H](C#C[Si](C)(C)C)[C@@]2([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H38O7SSi2/c1-21(31)36-26-20-35-28-25(18-19-39(3,4)5)30(27(28)29(26)37-22(2)32,38(33,34)23-14-10-8-11-15-23)40(6,7)24-16-12-9-13-17-24/h8-17,25-29H,20H2,1-7H3/t25-,26+,27+,28-,29+,30-/m0/s1
InChIKeyNZNPMWDFSGAPHD-FKZASGQMSA-N
MW598.87 g/mol
LogP3.74
Rot. Bonds6

About [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate

[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate (PubChem CID 102257448) has the molecular formula C30H38O7SSi2 and a molecular weight of 598.87 g/mol. Its IUPAC name is [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate
PubChem CID102257448
Molecular FormulaC30H38O7SSi2
Molecular Weight598.87 g/mol
Exact Mass598.19
IUPAC Name[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@@H](OC[C@H]1OC(C)=O)[C@H](C#C[Si](C)(C)C)[C@@]2([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H38O7SSi2/c1-21(31)36-26-20-35-28-25(18-19-39(3,4)5)30(27(28)29(26)37-22(2)32,38(33,34)23-14-10-8-11-15-23)40(6,7)24-16-12-9-13-17-24/h8-17,25-29H,20H2,1-7H3/t25-,26+,27+,28-,29+,30-/m0/s1
InChIKeyNZNPMWDFSGAPHD-FKZASGQMSA-N
XLogP3.74
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.87
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 138980721
(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 102257446

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate?
The IUPAC name of [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate (CID 102257448) is [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate.
What is the SMILES notation for [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate?
The canonical SMILES for [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@@H](OC[C@H]1OC(C)=O)[C@H](C#C[Si](C)(C)C)[C@@]2([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate?
The InChIKey is NZNPMWDFSGAPHD-FKZASGQMSA-N. The full InChI is InChI=1S/C30H38O7SSi2/c1-21(31)36-26-20-35-28-25(18-19-39(3,4)5)30(27(28)29(26)37-22(2)32,38(33,34)23-14-10-8-11-15-23)40(6,7)24-16-12-9-13-17-24/h8-17,25-29H,20H2,1-7H3/t25-,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate?
[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate has a molecular weight of 598.87 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate is sourced from PubChem (CID 102257448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).