tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate

C31H46O6 — CID 20745622

IUPACtert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OCCC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C31H46O6/c1-16-22-11-21(12-23(22)27(32)37-30(3,4)5)24(16)26-25(28(33)36-29(26)34)17(2)35-7-6-31-13-18-8-19(14-31)10-20(9-18)15-31/h16-26H,6-15H2,1-5H3
InChIKeyFXQHZAYRJOLQBK-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20745622) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20745622
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Nametert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OCCC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C31H46O6/c1-16-22-11-21(12-23(22)27(32)37-30(3,4)5)24(16)26-25(28(33)36-29(26)34)17(2)35-7-6-31-13-18-8-19(14-31)10-20(9-18)15-31/h16-26H,6-15H2,1-5H3
InChIKeyFXQHZAYRJOLQBK-UHFFFAOYSA-N
XLogP5.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-Adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336241
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate
CID 18684322
Tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 18684344
(2-Ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20587138
2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20693851
3-[5-(2,2-Dimethylpropanoyl)-3-[[6-(3-hydroxypropanoyl)-2-methyl-2-bicyclo[2.2.2]octanyl]methyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 20702954
3-[5-(2,2-Dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]-4-methyloxolane-2,5-dione
CID 20702958
(2-Methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20745619
Tert-butyl 5-[4-[1-[3-(2-hydroxy-2-adamantyl)propoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 20754270
(2-Methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 21301994
3-[2-Ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.2]octanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 22084472
3-[2-Ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 22084488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 20745622) is tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate is CC(OCCC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FXQHZAYRJOLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-16-22-11-21(12-23(22)27(32)37-30(3,4)5)24(16)26-25(28(33)36-29(26)34)17(2)35-7-6-31-13-18-8-19(14-31)10-20(9-18)15-31/h16-26H,6-15H2,1-5H3.
What are the key properties of tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 514.70 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20745622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).