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

C18H30O7Si — CID 10572232

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C=O)OC(=O)C[C@@H]12
InChIInChI=1S/C18H30O7Si/c1-17(2,3)26(6,7)25-13-8-11(16(21)23-5)12-9-14(20)24-18(12,10-19)15(13)22-4/h10-13,15H,8-9H2,1-7H3/t11-,12-,13+,15-,18-/m0/s1
InChIKeyZNBJGGONBNCSJM-OZNCCCKXSA-N
MW386.52 g/mol
LogP2.09
Rot. Bonds5

About 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

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 (PubChem CID 10572232) has the molecular formula C18H30O7Si and a molecular weight of 386.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10572232
Molecular FormulaC18H30O7Si
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C=O)OC(=O)C[C@@H]12
InChIInChI=1S/C18H30O7Si/c1-17(2,3)26(6,7)25-13-8-11(16(21)23-5)12-9-14(20)24-18(12,10-19)15(13)22-4/h10-13,15H,8-9H2,1-7H3/t11-,12-,13+,15-,18-/m0/s1
InChIKeyZNBJGGONBNCSJM-OZNCCCKXSA-N
XLogP2.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C=O)OC(=O)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is ZNBJGGONBNCSJM-OZNCCCKXSA-N. The full InChI is InChI=1S/C18H30O7Si/c1-17(2,3)26(6,7)25-13-8-11(16(21)23-5)12-9-14(20)24-18(12,10-19)15(13)22-4/h10-13,15H,8-9H2,1-7H3/t11-,12-,13+,15-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.52 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10572232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).