CID 20589048

C49H85O12Si4 — CID 20589048

IUPAC—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C(=O)OC(C)(C)C)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
InChIInChI=1S/C49H85O12Si4/c1-17-30(3)40(50)60-47(8,9)19-20-48(10,11)61-41(51)32(18-2)23-49(12,45(55)56)24-36(42(52)59-46(5,6)7)38-39(44(54)58-43(38)53)37-31(4)35-22-33(37)21-34(35)25-57-65(16)28-63(14)26-62(13)27-64(15)29-65/h30-39H,17-29H2,1-16H3,(H,55,56)
InChIKeyCLNMHCVCRSCLQE-UHFFFAOYSA-N
MW978.55 g/mol
LogP9.67
Rot. Bonds20

About CID 20589048

CID 20589048 (PubChem CID 20589048) has the molecular formula C49H85O12Si4 and a molecular weight of 978.55 g/mol.

Molecular Properties

Compound NameCID 20589048
PubChem CID20589048
Molecular FormulaC49H85O12Si4
Molecular Weight978.55 g/mol
Exact Mass977.51
IUPAC Name—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C(=O)OC(C)(C)C)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
InChIInChI=1S/C49H85O12Si4/c1-17-30(3)40(50)60-47(8,9)19-20-48(10,11)61-41(51)32(18-2)23-49(12,45(55)56)24-36(42(52)59-46(5,6)7)38-39(44(54)58-43(38)53)37-31(4)35-22-33(37)21-34(35)25-57-65(16)28-63(14)26-62(13)27-64(15)29-65/h30-39H,17-29H2,1-16H3,(H,55,56)
InChIKeyCLNMHCVCRSCLQE-UHFFFAOYSA-N
XLogP9.67
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.55
LogP ≤ 59.67
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 20589049
CID 20589049
CID 20589050
CID 20589050
CID 20589051
CID 20589051
CID 21133659
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 59064228
CID 59064228
CID 59881159
CID 59881159
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 20589048?
The IUPAC name of CID 20589048 (CID 20589048) is not available.
What is the SMILES notation for CID 20589048?
The canonical SMILES for CID 20589048 is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C(=O)OC(C)(C)C)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.
What is the InChIKey of CID 20589048?
The InChIKey is CLNMHCVCRSCLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H85O12Si4/c1-17-30(3)40(50)60-47(8,9)19-20-48(10,11)61-41(51)32(18-2)23-49(12,45(55)56)24-36(42(52)59-46(5,6)7)38-39(44(54)58-43(38)53)37-31(4)35-22-33(37)21-34(35)25-57-65(16)28-63(14)26-62(13)27-64(15)29-65/h30-39H,17-29H2,1-16H3,(H,55,56).
What are the key properties of CID 20589048?
CID 20589048 has a molecular weight of 978.55 g/mol, XLogP of 9.67, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20589048 is sourced from PubChem (CID 20589048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).