(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one

C17H30O4Si — CID 11727145

IUPAC(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
SMILESCOC[C@@H]1C=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C17H30O4Si/c1-11-8-12(9-19-5)14-13(18)10-20-16(14)15(11)21-22(6,7)17(2,3)4/h8,12,14-16H,9-10H2,1-7H3/t12-,14+,15+,16-/m0/s1
InChIKeySKDSEHYIGYHUPL-XZDPQHSOSA-N
MW326.51 g/mol
LogP3.18
Rot. Bonds4

About (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one

(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one (PubChem CID 11727145) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
PubChem CID11727145
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Name(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
SMILESCOC[C@@H]1C=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C17H30O4Si/c1-11-8-12(9-19-5)14-13(18)10-20-16(14)15(11)21-22(6,7)17(2,3)4/h8,12,14-16H,9-10H2,1-7H3/t12-,14+,15+,16-/m0/s1
InChIKeySKDSEHYIGYHUPL-XZDPQHSOSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.18
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'}

Analyze (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one with MolForge

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Related Compounds

[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate
CID 11075991
Dnhycxfdvpzwke-ianfpdnmsa-
CID 11806004
(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10638882
(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one
CID 11782842
(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one
CID 11784356
(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one
CID 101176613

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
The IUPAC name of (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one (CID 11727145) is (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one is COC[C@@H]1C=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
The InChIKey is SKDSEHYIGYHUPL-XZDPQHSOSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-11-8-12(9-19-5)14-13(18)10-20-16(14)15(11)21-22(6,7)17(2,3)4/h8,12,14-16H,9-10H2,1-7H3/t12-,14+,15+,16-/m0/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
(3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one has a molecular weight of 326.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 11727145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).