methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C17H28O5Si — CID 11151987

IUPACmethyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1CC(CO[Si](C)(C)C(C)(C)C)=C[C@@H]2COC(=O)[C@H]21
InChIInChI=1S/C17H28O5Si/c1-17(2,3)23(5,6)22-9-11-7-12-10-21-16(19)14(12)13(8-11)15(18)20-4/h7,12-14H,8-10H2,1-6H3/t12-,13+,14-/m1/s1
InChIKeyZOKLKKFEILHMFN-HZSPNIEDSA-N
MW340.49 g/mol
LogP2.92
Rot. Bonds4

About methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 11151987) has the molecular formula C17H28O5Si and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID11151987
Molecular FormulaC17H28O5Si
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Namemethyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1CC(CO[Si](C)(C)C(C)(C)C)=C[C@@H]2COC(=O)[C@H]21
InChIInChI=1S/C17H28O5Si/c1-17(2,3)23(5,6)22-9-11-7-12-10-21-16(19)14(12)13(8-11)15(18)20-4/h7,12-14H,8-10H2,1-6H3/t12-,13+,14-/m1/s1
InChIKeyZOKLKKFEILHMFN-HZSPNIEDSA-N
XLogP2.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 11151987) is methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1CC(CO[Si](C)(C)C(C)(C)C)=C[C@@H]2COC(=O)[C@H]21.
What is the InChIKey of methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is ZOKLKKFEILHMFN-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H28O5Si/c1-17(2,3)23(5,6)22-9-11-7-12-10-21-16(19)14(12)13(8-11)15(18)20-4/h7,12-14H,8-10H2,1-6H3/t12-,13+,14-/m1/s1.
What are the key properties of methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 340.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 11151987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).