1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate

C26H42O9Si — CID 59061000

IUPAC1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESCC(CC1C(=O)OC(=O)C1CC(CC(C)C(=O)OC1COC(=O)C1)C(=O)OC(C)(C)C)C[Si](C)(C)C
InChIInChI=1S/C26H42O9Si/c1-15(14-36(6,7)8)9-19-20(25(31)34-24(19)30)11-17(23(29)35-26(3,4)5)10-16(2)22(28)33-18-12-21(27)32-13-18/h15-20H,9-14H2,1-8H3
InChIKeyNLWXUKNNIRKGTI-UHFFFAOYSA-N
MW526.70 g/mol
LogP3.90
Rot. Bonds11

About 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate

1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate (PubChem CID 59061000) has the molecular formula C26H42O9Si and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
PubChem CID59061000
Molecular FormulaC26H42O9Si
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESCC(CC1C(=O)OC(=O)C1CC(CC(C)C(=O)OC1COC(=O)C1)C(=O)OC(C)(C)C)C[Si](C)(C)C
InChIInChI=1S/C26H42O9Si/c1-15(14-36(6,7)8)9-19-20(25(31)34-24(19)30)11-17(23(29)35-26(3,4)5)10-16(2)22(28)33-18-12-21(27)32-13-18/h15-20H,9-14H2,1-8H3
InChIKeyNLWXUKNNIRKGTI-UHFFFAOYSA-N
XLogP3.90
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dimethyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822625
2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate
CID 158994248
(5-oxooxolan-3-yl) carbamate
CID 22258542
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945
tert-butyl (4R)-6-oxo-4-propan-2-yl-1,3-oxazinane-3-carboxylate
CID 102085083
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
4-(1-aminoethyl)oxolan-2-one
CID 173037685
2-O-butyl 3-O-(5-oxooxolan-3-yl) 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 66827213
2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid
CID 91055272
methyl-[3-(oxiran-2-ylmethyl)-4-oxo-4-[2,3,3-trimethyl-8-oxo-8-[2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]-7-(oxiran-2-ylmethyl)-8-oxooctan-2-yl]oxyoctan-2-yl]oxybutyl]phosphinous acid
CID 129023765
(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
CID 123150141
4-(2,2-dimethylbutoxy)oxolan-2-one
CID 123413829

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate (CID 59061000) is 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate is CC(CC1C(=O)OC(=O)C1CC(CC(C)C(=O)OC1COC(=O)C1)C(=O)OC(C)(C)C)C[Si](C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The InChIKey is NLWXUKNNIRKGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O9Si/c1-15(14-36(6,7)8)9-19-20(25(31)34-24(19)30)11-17(23(29)35-26(3,4)5)10-16(2)22(28)33-18-12-21(27)32-13-18/h15-20H,9-14H2,1-8H3.
What are the key properties of 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate has a molecular weight of 526.70 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate is sourced from PubChem (CID 59061000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).