5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate

C30H52O11Si2 — CID 20822633

IUPAC5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate
SMILESCOC(=O)C(C)(C)CC(CC1C(=O)OC(=O)C1CC(C)OCCOC(=O)C1C[Si](C)(C)O[Si](C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H52O11Si2/c1-19(37-12-13-38-24(31)21-17-42(8,9)41-43(10,11)18-21)14-22-23(27(34)39-26(22)33)15-20(25(32)40-29(2,3)4)16-30(5,6)28(35)36-7/h19-23H,12-18H2,1-11H3
InChIKeyBAGNBPAZBXUZJV-UHFFFAOYSA-N
MW644.91 g/mol
LogP4.63
Rot. Bonds13

About 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate

5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate (PubChem CID 20822633) has the molecular formula C30H52O11Si2 and a molecular weight of 644.91 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate
PubChem CID20822633
Molecular FormulaC30H52O11Si2
Molecular Weight644.91 g/mol
Exact Mass644.30
IUPAC Name5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate
SMILESCOC(=O)C(C)(C)CC(CC1C(=O)OC(=O)C1CC(C)OCCOC(=O)C1C[Si](C)(C)O[Si](C)(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H52O11Si2/c1-19(37-12-13-38-24(31)21-17-42(8,9)41-43(10,11)18-21)14-22-23(27(34)39-26(22)33)15-20(25(32)40-29(2,3)4)16-30(5,6)28(35)36-7/h19-23H,12-18H2,1-11H3
InChIKeyBAGNBPAZBXUZJV-UHFFFAOYSA-N
XLogP4.63
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate with MolForge

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Related Compounds

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 6-O-(4-methyl-4-trimethylsilylpentyl) 2-O-(2,2,3,3-tetrafluoropropyl) 4-acetyloxy-1,4-dimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,6-tricarboxylate
CID 57683885
(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
2-Methoxyethyl 4-[[2,5-dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-5-hydroperoxy-2,6,6-trimethylheptanoate
CID 20580298
3-[5-[[2,5-Dioxo-4-(1-trimethylsilylbutan-2-yl)oxolan-3-yl]methyl]-2,6-dihydroperoxy-3-methyl-6-(4-methyl-2-oxooxan-4-yl)hexoxy]-3-oxopropanoic acid
CID 20580313
3-[5-(5,5-Dimethyl-2-oxooxolan-3-yl)-5-hydroperoxy-2-[hydroperoxy-(4-methyl-2-oxooxan-4-yl)methyl]-4-methylpentyl]-4-(1-trimethylsilylbutan-2-yl)oxolane-2,5-dione
CID 20580315
1,3-Bis(trimethylsilyl)propan-2-yl 2,2-dimethyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20754309
1,3-Bis(trimethylsilyl)propan-2-yl 3-[4-(2,3-dimethyl-6-oxooxan-2-yl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20754310
2-[1-[4-[2-Methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propan-2-yloxy]ethyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822614
[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822615

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate (CID 20822633) is 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate is COC(=O)C(C)(C)CC(CC1C(=O)OC(=O)C1CC(C)OCCOC(=O)C1C[Si](C)(C)O[Si](C)(C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate?
The InChIKey is BAGNBPAZBXUZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O11Si2/c1-19(37-12-13-38-24(31)21-17-42(8,9)41-43(10,11)18-21)14-22-23(27(34)39-26(22)33)15-20(25(32)40-29(2,3)4)16-30(5,6)28(35)36-7/h19-23H,12-18H2,1-11H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate?
5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate has a molecular weight of 644.91 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 4-[[2,5-dioxo-4-[2-[2-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxyethoxy]propyl]oxolan-3-yl]methyl]-2,2-dimethylpentanedioate is sourced from PubChem (CID 20822633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).