5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C57H102O15Si4 — CID 18716725

IUPAC5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O
InChIInChI=1S/C57H102O15Si4/c1-18-37-42(51(62)68-50(37)61)26-25-40-39(44-33-45(40)48(47(44)49(59)60)53(64)67-35-57(20-3,21-4)34-58)24-23-38-36-31-43(46(32-36)52(63)69-55(5,6)7)41(38)27-28-56(8,19-2)54(65)66-29-22-30-76(70-73(9,10)11,71-74(12,13)14)72-75(15,16)17/h36-48,58H,18-35H2,1-17H3,(H,59,60)
InChIKeyQSELPRJMPMJBDR-UHFFFAOYSA-N
MW1139.77 g/mol
LogP11.67
Rot. Bonds30

About 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18716725) has the molecular formula C57H102O15Si4 and a molecular weight of 1139.77 g/mol. Its IUPAC name is 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18716725
Molecular FormulaC57H102O15Si4
Molecular Weight1139.77 g/mol
Exact Mass1138.63
IUPAC Name5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O
InChIInChI=1S/C57H102O15Si4/c1-18-37-42(51(62)68-50(37)61)26-25-40-39(44-33-45(40)48(47(44)49(59)60)53(64)67-35-57(20-3,21-4)34-58)24-23-38-36-31-43(46(32-36)52(63)69-55(5,6)7)41(38)27-28-56(8,19-2)54(65)66-29-22-30-76(70-73(9,10)11,71-74(12,13)14)72-75(15,16)17/h36-48,58H,18-35H2,1-17H3,(H,59,60)
InChIKeyQSELPRJMPMJBDR-UHFFFAOYSA-N
XLogP11.67
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.77
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18716725) is 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O.
What is the InChIKey of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QSELPRJMPMJBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102O15Si4/c1-18-37-42(51(62)68-50(37)61)26-25-40-39(44-33-45(40)48(47(44)49(59)60)53(64)67-35-57(20-3,21-4)34-58)24-23-38-36-31-43(46(32-36)52(63)69-55(5,6)7)41(38)27-28-56(8,19-2)54(65)66-29-22-30-76(70-73(9,10)11,71-74(12,13)14)72-75(15,16)17/h36-48,58H,18-35H2,1-17H3,(H,59,60).
What are the key properties of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1139.77 g/mol, XLogP of 11.67, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18716725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).