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

C33H54O12Si — CID 58596359

IUPAC1-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
SMILESCCC(C)(CC(C)(C(=O)OC(C)(C)C)C1C2CC(C(=O)OC)C(C2)C1C1C(=O)OC(=O)C1C)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C33H54O12Si/c1-12-32(6,29(37)43-14-13-15-46(40-9,41-10)42-11)18-33(7,30(38)45-31(3,4)5)25-20-16-21(22(17-20)27(35)39-8)24(25)23-19(2)26(34)44-28(23)36/h19-25H,12-18H2,1-11H3
InChIKeyXHGGEJOJVWTLLI-UHFFFAOYSA-N
MW670.87 g/mol
LogP4.35
Rot. Bonds15

About 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

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 (PubChem CID 58596359) has the molecular formula C33H54O12Si and a molecular weight of 670.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58596359
Molecular FormulaC33H54O12Si
Molecular Weight670.87 g/mol
Exact Mass670.34
IUPAC Name1-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
SMILESCCC(C)(CC(C)(C(=O)OC(C)(C)C)C1C2CC(C(=O)OC)C(C2)C1C1C(=O)OC(=O)C1C)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C33H54O12Si/c1-12-32(6,29(37)43-14-13-15-46(40-9,41-10)42-11)18-33(7,30(38)45-31(3,4)5)25-20-16-21(22(17-20)27(35)39-8)24(25)23-19(2)26(34)44-28(23)36/h19-25H,12-18H2,1-11H3
InChIKeyXHGGEJOJVWTLLI-UHFFFAOYSA-N
XLogP4.35
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(C(=O)OC(C)(C)C)C1C2CC(C(=O)OC)C(C2)C1C1C(=O)OC(=O)C1C)C(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 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?
The InChIKey is XHGGEJOJVWTLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O12Si/c1-12-32(6,29(37)43-14-13-15-46(40-9,41-10)42-11)18-33(7,30(38)45-31(3,4)5)25-20-16-21(22(17-20)27(35)39-8)24(25)23-19(2)26(34)44-28(23)36/h19-25H,12-18H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 670.87 g/mol, XLogP of 4.35, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).