dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate

C19H32O8Si — CID 10598009

IUPACdimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C(=O)OC)OC(=O)C[C@@H]12
InChIInChI=1S/C19H32O8Si/c1-18(2,3)28(7,8)27-13-9-11(16(21)24-5)12-10-14(20)26-19(12,15(13)23-4)17(22)25-6/h11-13,15H,9-10H2,1-8H3/t11-,12-,13+,15-,19-/m0/s1
InChIKeyFFKDUCFLJMXHCV-VYSMIANISA-N
MW416.54 g/mol
LogP2.06
Rot. Bonds5

About dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate

dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate (PubChem CID 10598009) has the molecular formula C19H32O8Si and a molecular weight of 416.54 g/mol. Its IUPAC name is dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate
PubChem CID10598009
Molecular FormulaC19H32O8Si
Molecular Weight416.54 g/mol
Exact Mass416.19
IUPAC Namedimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C(=O)OC)OC(=O)C[C@@H]12
InChIInChI=1S/C19H32O8Si/c1-18(2,3)28(7,8)27-13-9-11(16(21)24-5)12-10-14(20)26-19(12,15(13)23-4)17(22)25-6/h11-13,15H,9-10H2,1-8H3/t11-,12-,13+,15-,19-/m0/s1
InChIKeyFFKDUCFLJMXHCV-VYSMIANISA-N
XLogP2.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate with MolForge

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Related Compounds

(3aR,4R,5S,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589457
(3aS,4S,5R,6R,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173589459
(3aR,4R,6S,7S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethoxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 173679403
methyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7a-formyl-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4-carboxylate
CID 10572232
(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
CID 10621147
dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methoxy-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-4,7a-dicarboxylate
CID 10835826
dimethyl (1S,2R,3S,4S,5R,6S)-5,6-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11037429
methyl (3aS,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11177181
[(1R,3R,4S,5S,6R,7S,8R,10R)-8-acetyl-4-acetyloxy-3-methyl-6-propan-2-yl-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxatricyclo[5.3.0.01,3]decan-5-yl] acetate
CID 11272686
methyl (3aS,4R,5S,7R,7aR)-4,5-diacetyloxy-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 16753905
methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 100978935
methyl (1R,5S,6R,7R,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 100978936

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate?
The IUPAC name of dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate (CID 10598009) is dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate is COC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C(=O)OC)OC(=O)C[C@@H]12.
What is the InChIKey of dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate?
The InChIKey is FFKDUCFLJMXHCV-VYSMIANISA-N. The full InChI is InChI=1S/C19H32O8Si/c1-18(2,3)28(7,8)27-13-9-11(16(21)24-5)12-10-14(20)26-19(12,15(13)23-4)17(22)25-6/h11-13,15H,9-10H2,1-8H3/t11-,12-,13+,15-,19-/m0/s1.
What are the key properties of dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate?
dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate has a molecular weight of 416.54 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate is sourced from PubChem (CID 10598009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).