(3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one

C22H42O5Si2 — CID 10873919

IUPAC(3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H]2[C@]1(C)CO
InChIInChI=1S/C22H42O5Si2/c1-19(2,3)28(8,9)26-17-12-13-22(27-29(10,11)20(4,5)6)16(14-25-18(22)24)21(17,7)15-23/h12-13,16-17,23H,14-15H2,1-11H3/t16-,17-,21-,22-/m0/s1
InChIKeyFAFLBGDWSXSVMG-FHQLIMNDSA-N
MW442.75 g/mol
LogP4.88
Rot. Bonds5

About (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one

(3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 10873919) has the molecular formula C22H42O5Si2 and a molecular weight of 442.75 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
PubChem CID10873919
Molecular FormulaC22H42O5Si2
Molecular Weight442.75 g/mol
Exact Mass442.26
IUPAC Name(3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H]2[C@]1(C)CO
InChIInChI=1S/C22H42O5Si2/c1-19(2,3)28(8,9)26-17-12-13-22(27-29(10,11)20(4,5)6)16(14-25-18(22)24)21(17,7)15-23/h12-13,16-17,23H,14-15H2,1-11H3/t16-,17-,21-,22-/m0/s1
InChIKeyFAFLBGDWSXSVMG-FHQLIMNDSA-N
XLogP4.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one (CID 10873919) is (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)OC[C@H]2[C@]1(C)CO.
What is the InChIKey of (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is FAFLBGDWSXSVMG-FHQLIMNDSA-N. The full InChI is InChI=1S/C22H42O5Si2/c1-19(2,3)28(8,9)26-17-12-13-22(27-29(10,11)20(4,5)6)16(14-25-18(22)24)21(17,7)15-23/h12-13,16-17,23H,14-15H2,1-11H3/t16-,17-,21-,22-/m0/s1.
What are the key properties of (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one?
(3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 442.75 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5,7a-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(hydroxymethyl)-4-methyl-3a,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10873919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).