(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one

C49H67NO9Si3 — CID 10772038

IUPAC(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one
SMILESCC1(C)O[C@H](COCOCC[Si](C)(C)C)[C@]2(O)C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]2(/C=N/O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C49H67NO9Si3/c1-45(2,3)61(38-24-16-12-17-25-38,39-26-18-13-19-27-39)55-35-42-48(36-50-59-62(46(4,5)6,40-28-20-14-21-29-40)41-30-22-15-23-31-41)49(52,44(51)56-42)43(57-47(7,8)58-48)34-54-37-53-32-33-60(9,10)11/h12-31,36,42-43,52H,32-35,37H2,1-11H3/b50-36+/t42-,43-,48+,49+/m1/s1
InChIKeyVKVJITKPNHKTCF-MEKNVPMUSA-N
MW898.33 g/mol
LogP7.00
Rot. Bonds17

About (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one

(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one (PubChem CID 10772038) has the molecular formula C49H67NO9Si3 and a molecular weight of 898.33 g/mol. Its IUPAC name is (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one.

Molecular Properties

Compound Name(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one
PubChem CID10772038
Molecular FormulaC49H67NO9Si3
Molecular Weight898.33 g/mol
Exact Mass897.41
IUPAC Name(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one
SMILESCC1(C)O[C@H](COCOCC[Si](C)(C)C)[C@]2(O)C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]2(/C=N/O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C49H67NO9Si3/c1-45(2,3)61(38-24-16-12-17-25-38,39-26-18-13-19-27-39)55-35-42-48(36-50-59-62(46(4,5)6,40-28-20-14-21-29-40)41-30-22-15-23-31-41)49(52,44(51)56-42)43(57-47(7,8)58-48)34-54-37-53-32-33-60(9,10)11/h12-31,36,42-43,52H,32-35,37H2,1-11H3/b50-36+/t42-,43-,48+,49+/m1/s1
InChIKeyVKVJITKPNHKTCF-MEKNVPMUSA-N
XLogP7.00
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.33
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one with MolForge

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Related Compounds

(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4R,5R)-5-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2-trimethylsilylethoxymethoxy)but-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11671518
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hydroxy-2H-furan-5-one
CID 11733954
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 100914587
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one?
The IUPAC name of (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one (CID 10772038) is (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one.
What is the SMILES notation for (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one?
The canonical SMILES for (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one is CC1(C)O[C@H](COCOCC[Si](C)(C)C)[C@]2(O)C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]2(/C=N/O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one?
The InChIKey is VKVJITKPNHKTCF-MEKNVPMUSA-N. The full InChI is InChI=1S/C49H67NO9Si3/c1-45(2,3)61(38-24-16-12-17-25-38,39-26-18-13-19-27-39)55-35-42-48(36-50-59-62(46(4,5)6,40-28-20-14-21-29-40)41-30-22-15-23-31-41)49(52,44(51)56-42)43(57-47(7,8)58-48)34-54-37-53-32-33-60(9,10)11/h12-31,36,42-43,52H,32-35,37H2,1-11H3/b50-36+/t42-,43-,48+,49+/m1/s1.
What are the key properties of (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one?
(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one has a molecular weight of 898.33 g/mol, XLogP of 7.00, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one is sourced from PubChem (CID 10772038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).