(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one

C19H36O5Si2 — CID 11784356

IUPAC(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one
SMILESCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[C@@H]2[C@H]1O
InChIInChI=1S/C19H36O5Si2/c1-13-10-14(11-23-26(8,9)18(2,3)4)19(24-25(5,6)7)15(20)12-22-17(19)16(13)21/h10,14,16-17,21H,11-12H2,1-9H3/t14-,16-,17+,19-/m0/s1
InChIKeyLOPQJGUCUATCQB-RMRDIRSESA-N
MW400.66 g/mol
LogP3.50
Rot. Bonds5

About (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one

(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one (PubChem CID 11784356) has the molecular formula C19H36O5Si2 and a molecular weight of 400.66 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one
PubChem CID11784356
Molecular FormulaC19H36O5Si2
Molecular Weight400.66 g/mol
Exact Mass400.21
IUPAC Name(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one
SMILESCC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[C@@H]2[C@H]1O
InChIInChI=1S/C19H36O5Si2/c1-13-10-14(11-23-26(8,9)18(2,3)4)19(24-25(5,6)7)15(20)12-22-17(19)16(13)21/h10,14,16-17,21H,11-12H2,1-9H3/t14-,16-,17+,19-/m0/s1
InChIKeyLOPQJGUCUATCQB-RMRDIRSESA-N
XLogP3.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 53.50
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,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one?
The IUPAC name of (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) is (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one?
The canonical SMILES for (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one is CC1=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one?
The InChIKey is LOPQJGUCUATCQB-RMRDIRSESA-N. The full InChI is InChI=1S/C19H36O5Si2/c1-13-10-14(11-23-26(8,9)18(2,3)4)19(24-25(5,6)7)15(20)12-22-17(19)16(13)21/h10,14,16-17,21H,11-12H2,1-9H3/t14-,16-,17+,19-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one?
(3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one has a molecular weight of 400.66 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-6-methyl-3a-trimethylsilyloxy-7,7a-dihydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 11784356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).