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

C19H34O8Si — CID 10835826

IUPACdimethyl (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
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/C19H34O8Si/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/h11-15,20H,9-10H2,1-8H3/t11-,12-,13+,14?,15-,19-/m0/s1
InChIKeyYCGDTPUFXOMQSW-BSGKVVNWSA-N
MW418.56 g/mol
LogP1.85
Rot. Bonds5

About 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

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 (PubChem CID 10835826) has the molecular formula C19H34O8Si and a molecular weight of 418.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10835826
Molecular FormulaC19H34O8Si
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namedimethyl (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
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/C19H34O8Si/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/h11-15,20H,9-10H2,1-8H3/t11-,12-,13+,14?,15-,19-/m0/s1
InChIKeyYCGDTPUFXOMQSW-BSGKVVNWSA-N
XLogP1.85
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 166449036
methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912934
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
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
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
(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 (1S,2R,3S,4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-1-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10907720
methyl (3aR,4S,5R,7R,7aR)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 10960741
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)-4-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11339101
methyl (3aR,4S,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11463034
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-2-hydroxy-7-methoxy-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-4,7a-dicarboxylate?
The InChIKey is YCGDTPUFXOMQSW-BSGKVVNWSA-N. The full InChI is InChI=1S/C19H34O8Si/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/h11-15,20H,9-10H2,1-8H3/t11-,12-,13+,14?,15-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.56 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 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-2-hydroxy-7-methoxy-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-4,7a-dicarboxylate is sourced from PubChem (CID 10835826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).