methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate

C22H40O7Si2 — CID 100978937

IUPACmethyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1C2=C(COC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C22H40O7Si2/c1-21(2,3)30(8,9)28-17-13-12-27-20(25)14(13)15(19(24)26-7)16(23)18(17)29-31(10,11)22(4,5)6/h15-18,23H,12H2,1-11H3/t15-,16-,17+,18-/m0/s1
InChIKeyAFVIYVVEDBUXHS-FJIDUMEYSA-N
MW472.73 g/mol
LogP3.78
Rot. Bonds5

About methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 100978937) has the molecular formula C22H40O7Si2 and a molecular weight of 472.73 g/mol. Its IUPAC name is methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID100978937
Molecular FormulaC22H40O7Si2
Molecular Weight472.73 g/mol
Exact Mass472.23
IUPAC Namemethyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1C2=C(COC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O
InChIInChI=1S/C22H40O7Si2/c1-21(2,3)30(8,9)28-17-13-12-27-20(25)14(13)15(19(24)26-7)16(23)18(17)29-31(10,11)22(4,5)6/h15-18,23H,12H2,1-11H3/t15-,16-,17+,18-/m0/s1
InChIKeyAFVIYVVEDBUXHS-FJIDUMEYSA-N
XLogP3.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

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Related Compounds

methyl (4R,5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978938
methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978939
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyoxane-2-carboxylate
CID 166001717
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
CID 53302300
methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
CID 23729979
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
methyl (1R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8,8-dimethyl-5-oxobicyclo[5.1.0]octane-4-carboxylate
CID 134835259
methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
CID 70948251
(1R,2S,3S,4S,5R,6S)-7-acetyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydroxy-7-azabicyclo[4.2.1]nonan-8-one
CID 11503798

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 100978937) is methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1C2=C(COC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O.
What is the InChIKey of methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is AFVIYVVEDBUXHS-FJIDUMEYSA-N. The full InChI is InChI=1S/C22H40O7Si2/c1-21(2,3)30(8,9)28-17-13-12-27-20(25)14(13)15(19(24)26-7)16(23)18(17)29-31(10,11)22(4,5)6/h15-18,23H,12H2,1-11H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 472.73 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 100978937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).