CID 59064228

C48H83O12Si4Y-2 — CID 59064228

IUPAC—
SMILESCCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)C[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O)C(=O)O[C-](C)C.[Y]
InChIInChI=1S/C39H66O10Si4.C9H17O2.Y/c1-13-37(5,36(45)48-24(2)3)18-39(7,35(43)44)19-38(6,16-29(40)46-8)32-31(33(41)49-34(32)42)30-25(4)28-15-26(30)14-27(28)17-47-53(12)22-51(10)20-50(9)21-52(11)23-53;1-6-9(4,5)8(10)11-7(2)3;/h25-28,30-32H,13-23H2,1-12H3,(H,43,44);6H2,1-5H3;/q2*-1;
InChIKeyCRSXDXHNGAPLEV-UHFFFAOYSA-N
MW1053.43 g/mol
LogP9.85
Rot. Bonds18

About CID 59064228

CID 59064228 (PubChem CID 59064228) has the molecular formula C48H83O12Si4Y-2 and a molecular weight of 1053.43 g/mol.

Molecular Properties

Compound NameCID 59064228
PubChem CID59064228
Molecular FormulaC48H83O12Si4Y-2
Molecular Weight1053.43 g/mol
Exact Mass1052.40
IUPAC Name—
SMILESCCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)C[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O)C(=O)O[C-](C)C.[Y]
InChIInChI=1S/C39H66O10Si4.C9H17O2.Y/c1-13-37(5,36(45)48-24(2)3)18-39(7,35(43)44)19-38(6,16-29(40)46-8)32-31(33(41)49-34(32)42)30-25(4)28-15-26(30)14-27(28)17-47-53(12)22-51(10)20-50(9)21-52(11)23-53;1-6-9(4,5)8(10)11-7(2)3;/h25-28,30-32H,13-23H2,1-12H3,(H,43,44);6H2,1-5H3;/q2*-1;
InChIKeyCRSXDXHNGAPLEV-UHFFFAOYSA-N
XLogP9.85
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.43
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 21133659
1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2-[5-methoxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2,4-dimethylpentanedioate
CID 58596359
3-[3-[2,4-Dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
CID 58721440
CID 59064227
CID 59064227
CID 59881159
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CID 59881160
CID 59881160
Tert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59887463
Tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 91387448

Frequently Asked Questions

What is the IUPAC name of CID 59064228?
The IUPAC name of CID 59064228 (CID 59064228) is not available.
What is the SMILES notation for CID 59064228?
The canonical SMILES for CID 59064228 is CCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)C[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O)C(=O)O[C-](C)C.[Y].
What is the InChIKey of CID 59064228?
The InChIKey is CRSXDXHNGAPLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O10Si4.C9H17O2.Y/c1-13-37(5,36(45)48-24(2)3)18-39(7,35(43)44)19-38(6,16-29(40)46-8)32-31(33(41)49-34(32)42)30-25(4)28-15-26(30)14-27(28)17-47-53(12)22-51(10)20-50(9)21-52(11)23-53;1-6-9(4,5)8(10)11-7(2)3;/h25-28,30-32H,13-23H2,1-12H3,(H,43,44);6H2,1-5H3;/q2*-1;.
What are the key properties of CID 59064228?
CID 59064228 has a molecular weight of 1053.43 g/mol, XLogP of 9.85, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59064228 is sourced from PubChem (CID 59064228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).