2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C18H26O7 — CID 23550804

IUPAC2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1
InChIInChI=1S/C18H26O7/c1-4-22-8-24-17(20)15-12-6-13(10(3)9(12)2)16(15)18(21)25-11-5-14(19)23-7-11/h9-13,15-16H,4-8H2,1-3H3
InChIKeyAJRQDHFTLBZYEU-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.54
Rot. Bonds6

About 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23550804) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23550804
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1
InChIInChI=1S/C18H26O7/c1-4-22-8-24-17(20)15-12-6-13(10(3)9(12)2)16(15)18(21)25-11-5-14(19)23-7-11/h9-13,15-16H,4-8H2,1-3H3
InChIKeyAJRQDHFTLBZYEU-UHFFFAOYSA-N
XLogP1.54
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
Malonic acid, [2-(6,6-ethylenedioxynorbornan-2-endo-yl)methyl]-, diethyl ester
CID 604471
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
Dipropan-2-yl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 14563509
2-Ethoxyethoxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336285
(5-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336314
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methoxycarbonyloxypropanoate
CID 20587148
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 20587150
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 20608158
[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 20608168
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] acetate
CID 20608179

Frequently Asked Questions

What is the IUPAC name of 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23550804) is 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1COC(=O)C1.
What is the InChIKey of 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is AJRQDHFTLBZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-4-22-8-24-17(20)15-12-6-13(10(3)9(12)2)16(15)18(21)25-11-5-14(19)23-7-11/h9-13,15-16H,4-8H2,1-3H3.
What are the key properties of 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23550804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).