methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C22H36O7Si — CID 10551104

IUPACmethyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H]3COC(C)(C)O3)[C@H]2C=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O7Si/c1-21(2,3)30(7,8)27-11-13-9-10-14-17(16(13)19(23)25-6)20(24)28-18(14)15-12-26-22(4,5)29-15/h9-10,13-18H,11-12H2,1-8H3/t13-,14-,15+,16+,17+,18-/m0/s1
InChIKeyAXFCDIXDLGWCKA-MNWMBMHPSA-N
MW440.61 g/mol
LogP3.29
Rot. Bonds5

About methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 10551104) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID10551104
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namemethyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H]3COC(C)(C)O3)[C@H]2C=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O7Si/c1-21(2,3)30(7,8)27-11-13-9-10-14-17(16(13)19(23)25-6)20(24)28-18(14)15-12-26-22(4,5)29-15/h9-10,13-18H,11-12H2,1-8H3/t13-,14-,15+,16+,17+,18-/m0/s1
InChIKeyAXFCDIXDLGWCKA-MNWMBMHPSA-N
XLogP3.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3aS,4R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]acetate
CID 14811210
ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
(4S,5R)-5-(8-methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)-4-[(1S)-1-tri(propan-2-yl)silyloxybut-3-enyl]oxolan-2-one
CID 71739161
(4S,5R)-4-[[(2R,3S,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-3-methoxy-3-methyloxan-2-yl]methyl]-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]oxolan-2-one
CID 134951435
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
CID 134951436
(4S,5R)-5-[(1R,2S)-1-(methoxymethoxy)-2-methylbut-3-enyl]-4-[[(2R,3R,6R)-6-[(2S)-2-methoxypent-4-en-2-yl]-3-methyl-3-triethylsilyloxyoxan-2-yl]methyl]oxolan-2-one
CID 135025521
(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-4-ethenyloxolan-2-one
CID 10872353
(4R,5S)-4-ethenyl-5-[(R)-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]oxolan-2-one
CID 11077979
tert-butyl 2-[(1R,5S)-5-[(1R,2R,3S,7S)-3-acetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-2-methylnonyl]cyclopent-2-en-1-yl]acetate
CID 71480155
methyl (1S,3aS,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10503266
methyl (1S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10503267
methyl (1S,3aS,4S,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 10527092

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 10551104) is methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H]3COC(C)(C)O3)[C@H]2C=C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is AXFCDIXDLGWCKA-MNWMBMHPSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-21(2,3)30(7,8)27-11-13-9-10-14-17(16(13)19(23)25-6)20(24)28-18(14)15-12-26-22(4,5)29-15/h9-10,13-18H,11-12H2,1-8H3/t13-,14-,15+,16+,17+,18-/m0/s1.
What are the key properties of methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 440.61 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,4R,5R,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 10551104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).