[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

About [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 10993578) has the molecular formula C21H32O7Si and a molecular weight of 424.57 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Name	[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID	10993578
Molecular Formula	C21H32O7Si
Molecular Weight	424.57 g/mol
Exact Mass	424.19
IUPAC Name	[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILES	COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]2(C(C)=O)C=C[C@@H]1O2
InChI	InChI=1S/C21H32O7Si/c1-12-17(28-29(8,9)20(4,5)6)16(19(24)26-13(2)18(23)25-7)15-10-11-21(12,27-15)14(3)22/h10-13,15H,1-9H3/t12-,13+,15+,21-/m1/s1
InChIKey	CBNZSWBHMRIFLV-QSKNSHDSSA-N
XLogP	3.30
TPSA	88.13 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 10993578) is [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@]2(C(C)=O)C=C[C@@H]1O2.

What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

The InChIKey is CBNZSWBHMRIFLV-QSKNSHDSSA-N. The full InChI is InChI=1S/C21H32O7Si/c1-12-17(28-29(8,9)20(4,5)6)16(19(24)26-13(2)18(23)25-7)15-10-11-21(12,27-15)14(3)22/h10-13,15H,1-9H3/t12-,13+,15+,21-/m1/s1.

What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?

[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 10993578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).