3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C31H46O5 — CID 161396348

IUPAC3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC3(C4C5CC6CCCC4C6C5)CCCC3)C(C2)C1C
InChIInChI=1S/C25H38O2.C6H8O3/c1-14-15(2)20-11-17(14)12-22(20)24(26)27-25(8-3-4-9-25)23-18-10-16-6-5-7-19(23)21(16)13-18;1-3-4(2)6(8)9-5(3)7/h14-23H,3-13H2,1-2H3;3-4H,1-2H3
InChIKeyVTQNLBTYJPFTCJ-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.18
Rot. Bonds3

About 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161396348) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID161396348
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC3(C4C5CC6CCCC4C6C5)CCCC3)C(C2)C1C
InChIInChI=1S/C25H38O2.C6H8O3/c1-14-15(2)20-11-17(14)12-22(20)24(26)27-25(8-3-4-9-25)23-18-10-16-6-5-7-19(23)21(16)13-18;1-3-4(2)6(8)9-5(3)7/h14-23H,3-13H2,1-2H3;3-4H,1-2H3
InChIKeyVTQNLBTYJPFTCJ-UHFFFAOYSA-N
XLogP6.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90927848
[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159252529
methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161339427
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21349242
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 163778187
3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxathiane 2,2-dioxide;(1-methylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 160966730
methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
CID 90763273
(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 126726910
(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane
CID 159874842

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 161396348) is 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C.CC1C2CC(C(=O)OC3(C4C5CC6CCCC4C6C5)CCCC3)C(C2)C1C.
What is the InChIKey of 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VTQNLBTYJPFTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2.C6H8O3/c1-14-15(2)20-11-17(14)12-22(20)24(26)27-25(8-3-4-9-25)23-18-10-16-6-5-7-19(23)21(16)13-18;1-3-4(2)6(8)9-5(3)7/h14-23H,3-13H2,1-2H3;3-4H,1-2H3.
What are the key properties of 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 498.70 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxolane-2,5-dione;[1-(2-tricyclo[5.2.1.03,8]decanyl)cyclopentyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161396348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).