methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate

C23H40O10Si2 — CID 135077773

IUPACmethyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@]12OCO[C@@]1([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C)COC2=O
InChIInChI=1S/C23H40O10Si2/c1-20(2,3)34(8,9)32-15(12-24)17(33-35(10,11)21(4,5)6)22-13-29-19(27)23(22,31-14-30-22)16(25)18(26)28-7/h12,15,17H,13-14H2,1-11H3/t15-,17-,22+,23+/m0/s1
InChIKeyCSSMEPOFZHJLJU-ZDVJEWIPSA-N
MW532.74 g/mol
LogP2.75
Rot. Bonds9

About methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate

methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate (PubChem CID 135077773) has the molecular formula C23H40O10Si2 and a molecular weight of 532.74 g/mol. Its IUPAC name is methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
PubChem CID135077773
Molecular FormulaC23H40O10Si2
Molecular Weight532.74 g/mol
Exact Mass532.22
IUPAC Namemethyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@]12OCO[C@@]1([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C)COC2=O
InChIInChI=1S/C23H40O10Si2/c1-20(2,3)34(8,9)32-15(12-24)17(33-35(10,11)21(4,5)6)22-13-29-19(27)23(22,31-14-30-22)16(25)18(26)28-7/h12,15,17H,13-14H2,1-11H3/t15-,17-,22+,23+/m0/s1
InChIKeyCSSMEPOFZHJLJU-ZDVJEWIPSA-N
XLogP2.75
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate with MolForge

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Related Compounds

dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 11124472
ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 11331733
dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate
CID 11767301
methyl 2-[(3aS,6aS)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 100978951
methyl 2-[(3aR,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 100978952
methyl 2-[(3aS,6aS)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 100978961
methyl 2-[(3aR,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 100978962
methyl 3-[(3aR,5S,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101333352
methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate
CID 102107415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate (CID 135077773) is methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate is COC(=O)C(=O)[C@]12OCO[C@@]1([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)O[Si](C)(C)C(C)(C)C)COC2=O.
What is the InChIKey of methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate?
The InChIKey is CSSMEPOFZHJLJU-ZDVJEWIPSA-N. The full InChI is InChI=1S/C23H40O10Si2/c1-20(2,3)34(8,9)32-15(12-24)17(33-35(10,11)21(4,5)6)22-13-29-19(27)23(22,31-14-30-22)16(25)18(26)28-7/h12,15,17H,13-14H2,1-11H3/t15-,17-,22+,23+/m0/s1.
What are the key properties of methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate?
methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate has a molecular weight of 532.74 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate is sourced from PubChem (CID 135077773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).