CID 20589050

C52H89O14Si4 — CID 20589050

IUPAC—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)C[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C52H89O14Si4/c1-18-32(3)41(53)64-49(8,9)20-21-50(10,11)65-42(54)34(19-2)26-51(12,46(58)59)27-52(13,47(60)66-48(5,6)7)40-39(44(56)63-45(40)57)38-33(4)36-24-35(38)25-37(36)43(55)61-22-23-62-70(17)30-68(15)28-67(14)29-69(16)31-70/h32-40H,18-31H2,1-17H3,(H,58,59)
InChIKeyIPXLXSJVESCJAL-UHFFFAOYSA-N
MW1050.61 g/mol
LogP9.60
Rot. Bonds22

About CID 20589050

CID 20589050 (PubChem CID 20589050) has the molecular formula C52H89O14Si4 and a molecular weight of 1050.61 g/mol.

Molecular Properties

Compound NameCID 20589050
PubChem CID20589050
Molecular FormulaC52H89O14Si4
Molecular Weight1050.61 g/mol
Exact Mass1049.53
IUPAC Name—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)C[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C52H89O14Si4/c1-18-32(3)41(53)64-49(8,9)20-21-50(10,11)65-42(54)34(19-2)26-51(12,46(58)59)27-52(13,47(60)66-48(5,6)7)40-39(44(56)63-45(40)57)38-33(4)36-24-35(38)25-37(36)43(55)61-22-23-62-70(17)30-68(15)28-67(14)29-69(16)31-70/h32-40H,18-31H2,1-17H3,(H,58,59)
InChIKeyIPXLXSJVESCJAL-UHFFFAOYSA-N
XLogP9.60
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.61
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

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CID 20589051
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(10-methyl-1,4,7-trioxacycloundec-9-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818191
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818192
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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 59064228
CID 59064228
CID 59881159
CID 59881159
CID 59881160
CID 59881160

Frequently Asked Questions

What is the IUPAC name of CID 20589050?
The IUPAC name of CID 20589050 (CID 20589050) is not available.
What is the SMILES notation for CID 20589050?
The canonical SMILES for CID 20589050 is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)C[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O.
What is the InChIKey of CID 20589050?
The InChIKey is IPXLXSJVESCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H89O14Si4/c1-18-32(3)41(53)64-49(8,9)20-21-50(10,11)65-42(54)34(19-2)26-51(12,46(58)59)27-52(13,47(60)66-48(5,6)7)40-39(44(56)63-45(40)57)38-33(4)36-24-35(38)25-37(36)43(55)61-22-23-62-70(17)30-68(15)28-67(14)29-69(16)31-70/h32-40H,18-31H2,1-17H3,(H,58,59).
What are the key properties of CID 20589050?
CID 20589050 has a molecular weight of 1050.61 g/mol, XLogP of 9.60, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20589050 is sourced from PubChem (CID 20589050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).