CID 59064227

C49H83O14Si4Y-2 — CID 59064227

IUPAC—
SMILESCCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCO[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/C40H66O12Si4.C9H17O2.Y/c1-13-38(5,37(47)51-24(2)3)17-40(7,36(45)46)18-39(6,16-29(41)48-8)32-31(34(43)52-35(32)44)30-25(4)27-14-26(30)15-28(27)33(42)49-19-50-56(12)22-54(10)20-53(9)21-55(11)23-56;1-6-9(4,5)8(10)11-7(2)3;/h25-28,30-32H,13-23H2,1-12H3,(H,45,46);6H2,1-5H3;/q2*-1;
InChIKeyUHNXRITXYWBLAC-UHFFFAOYSA-N
MW1097.44 g/mol
LogP9.35
Rot. Bonds19

About CID 59064227

CID 59064227 (PubChem CID 59064227) has the molecular formula C49H83O14Si4Y-2 and a molecular weight of 1097.44 g/mol.

Molecular Properties

Compound NameCID 59064227
PubChem CID59064227
Molecular FormulaC49H83O14Si4Y-2
Molecular Weight1097.44 g/mol
Exact Mass1096.39
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(C(=O)OCO[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/C40H66O12Si4.C9H17O2.Y/c1-13-38(5,37(47)51-24(2)3)17-40(7,36(45)46)18-39(6,16-29(41)48-8)32-31(34(43)52-35(32)44)30-25(4)27-14-26(30)15-28(27)33(42)49-19-50-56(12)22-54(10)20-53(9)21-55(11)23-56;1-6-9(4,5)8(10)11-7(2)3;/h25-28,30-32H,13-23H2,1-12H3,(H,45,46);6H2,1-5H3;/q2*-1;
InChIKeyUHNXRITXYWBLAC-UHFFFAOYSA-N
XLogP9.35
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.44
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 20589050
CID 20589051
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CID 59064228
CID 59064228
CID 59064230
CID 59064230
CID 59076036
CID 59076036
CID 59881159
CID 59881159
CID 59881160
CID 59881160
4-[2,5-Dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid
CID 123508273
4-[2,5-Dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid
CID 123686333
4-[2,5-Dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid
CID 123754953

Frequently Asked Questions

What is the IUPAC name of CID 59064227?
The IUPAC name of CID 59064227 (CID 59064227) is not available.
What is the SMILES notation for CID 59064227?
The canonical SMILES for CID 59064227 is CCC(C)(C)C(=O)O[C-](C)C.CCC(C)(CC(C)(CC(C)(CC(=O)OC)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCO[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 59064227?
The InChIKey is UHNXRITXYWBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O12Si4.C9H17O2.Y/c1-13-38(5,37(47)51-24(2)3)17-40(7,36(45)46)18-39(6,16-29(41)48-8)32-31(34(43)52-35(32)44)30-25(4)27-14-26(30)15-28(27)33(42)49-19-50-56(12)22-54(10)20-53(9)21-55(11)23-56;1-6-9(4,5)8(10)11-7(2)3;/h25-28,30-32H,13-23H2,1-12H3,(H,45,46);6H2,1-5H3;/q2*-1;.
What are the key properties of CID 59064227?
CID 59064227 has a molecular weight of 1097.44 g/mol, XLogP of 9.35, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59064227 is sourced from PubChem (CID 59064227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).