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

C17H30O5Si — CID 101176613

IUPAC(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-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@]12O
InChIInChI=1S/C17H30O5Si/c1-11-8-12(9-20-5)17(19)13(18)10-21-15(17)14(11)22-23(6,7)16(2,3)4/h8,12,14-15,19H,9-10H2,1-7H3/t12-,14+,15+,17-/m1/s1
InChIKeyUDOCWBCAMURIDA-VWNJHIHFSA-N
MW342.51 g/mol
LogP2.30
Rot. Bonds4

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

(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one (PubChem CID 101176613) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one
PubChem CID101176613
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-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@]12O
InChIInChI=1S/C17H30O5Si/c1-11-8-12(9-20-5)17(19)13(18)10-21-15(17)14(11)22-23(6,7)16(2,3)4/h8,12,14-15,19H,9-10H2,1-7H3/t12-,14+,15+,17-/m1/s1
InChIKeyUDOCWBCAMURIDA-VWNJHIHFSA-N
XLogP2.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.30
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 (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one?
The IUPAC name of (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) is (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one?
The canonical SMILES for (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-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@]12O.
What is the InChIKey of (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one?
The InChIKey is UDOCWBCAMURIDA-VWNJHIHFSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-11-8-12(9-20-5)17(19)13(18)10-21-15(17)14(11)22-23(6,7)16(2,3)4/h8,12,14-15,19H,9-10H2,1-7H3/t12-,14+,15+,17-/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one?
(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one has a molecular weight of 342.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-4-(methoxymethyl)-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 101176613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).