2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol

C28H42O7 — CID 90832326

IUPAC2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
SMILESCCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1CCOC1=O.OCC1CC2C3CCC(C3)C2C1
InChIInChI=1S/C17H24O6.C11H18O/c1-4-21-16(19)13-10-7-11(9(3)8(10)2)14(13)17(20)23-12-5-6-22-15(12)18;12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h8-14H,4-7H2,1-3H3;7-12H,1-6H2
InChIKeyIYRSXVVALCDDCC-UHFFFAOYSA-N
MW490.64 g/mol
LogP3.61
Rot. Bonds5

About 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol

2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol (PubChem CID 90832326) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol.

Molecular Properties

Compound Name2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
PubChem CID90832326
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
SMILESCCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1CCOC1=O.OCC1CC2C3CCC(C3)C2C1
InChIInChI=1S/C17H24O6.C11H18O/c1-4-21-16(19)13-10-7-11(9(3)8(10)2)14(13)17(20)23-12-5-6-22-15(12)18;12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h8-14H,4-7H2,1-3H3;7-12H,1-6H2
InChIKeyIYRSXVVALCDDCC-UHFFFAOYSA-N
XLogP3.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol with MolForge

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Related Compounds

5-O-(ethoxymethyl) 4-O-ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
CID 91199317
3-O-(2-adamantyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
CID 159147037
methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161339427
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90927848
4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 54125944
(2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 54475485
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756263
(2-oxooxolan-3-yl) 3-(2-methylprop-2-enoyloxy)cyclobutane-1-carboxylate
CID 70669312
ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264125

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?
The IUPAC name of 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol (CID 90832326) is 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol.
What is the SMILES notation for 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?
The canonical SMILES for 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol is CCOC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1CCOC1=O.OCC1CC2C3CCC(C3)C2C1.
What is the InChIKey of 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?
The InChIKey is IYRSXVVALCDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6.C11H18O/c1-4-21-16(19)13-10-7-11(9(3)8(10)2)14(13)17(20)23-12-5-6-22-15(12)18;12-6-7-3-10-8-1-2-9(5-8)11(10)4-7/h8-14H,4-7H2,1-3H3;7-12H,1-6H2.
What are the key properties of 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol?
2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol has a molecular weight of 490.64 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol is sourced from PubChem (CID 90832326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).