3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione

C20H28O5 — CID 22982281

IUPAC3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione
SMILESCC1C(C)C2CC1C(C)C2C1C(=O)OC(=O)C1CC1(C)CCOC1=O
InChIInChI=1S/C20H28O5/c1-9-10(2)13-7-12(9)11(3)15(13)16-14(17(21)25-18(16)22)8-20(4)5-6-24-19(20)23/h9-16H,5-8H2,1-4H3
InChIKeyFADMVXXDJXCVNY-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.82
Rot. Bonds3

About 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione

3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione (PubChem CID 22982281) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione
PubChem CID22982281
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione
SMILESCC1C(C)C2CC1C(C)C2C1C(=O)OC(=O)C1CC1(C)CCOC1=O
InChIInChI=1S/C20H28O5/c1-9-10(2)13-7-12(9)11(3)15(13)16-14(17(21)25-18(16)22)8-20(4)5-6-24-19(20)23/h9-16H,5-8H2,1-4H3
InChIKeyFADMVXXDJXCVNY-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl tricyclo[3.2.1.02,4]octane-2,4-dicarboxylate
CID 372438
Tetramethyl tricyclo[3.3.0.03,7]octane-1,3,5,7-tetracarboxylate
CID 5243219
1,1,1-Trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 89667507
(2R,6S,8S,12R)-4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
CID 9991692
Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
5,6-Dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 18336187
Tert-butyl 2-[2,4-dimethyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]acetate
CID 20625875
Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678190
Methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
CID 20680047
Methyl 5-[4-[5-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
CID 20680049
(3,3-Dimethyl-5-oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736074

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione?
The IUPAC name of 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione (CID 22982281) is 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione.
What is the SMILES notation for 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione?
The canonical SMILES for 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione is CC1C(C)C2CC1C(C)C2C1C(=O)OC(=O)C1CC1(C)CCOC1=O.
What is the InChIKey of 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione?
The InChIKey is FADMVXXDJXCVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-9-10(2)13-7-12(9)11(3)15(13)16-14(17(21)25-18(16)22)8-20(4)5-6-24-19(20)23/h9-16H,5-8H2,1-4H3.
What are the key properties of 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione?
3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione has a molecular weight of 348.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione is sourced from PubChem (CID 22982281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).