3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione

C26H38O5 — CID 20783105

IUPAC3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione
SMILESCCC1(CC(=O)C(C)C2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21
InChIInChI=1S/C26H38O5/c1-4-26(12-16-11-19(26)18-9-5-8-17(16)18)13-20(27)15(3)21-22(25(29)31-24(21)28)23-14(2)7-6-10-30-23/h14-19,21-23H,4-13H2,1-3H3
InChIKeyMYICEIKZBSZZHK-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.57
Rot. Bonds6

About 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione

3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione (PubChem CID 20783105) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione
PubChem CID20783105
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione
SMILESCCC1(CC(=O)C(C)C2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21
InChIInChI=1S/C26H38O5/c1-4-26(12-16-11-19(26)18-9-5-8-17(16)18)13-20(27)15(3)21-22(25(29)31-24(21)28)23-14(2)7-6-10-30-23/h14-19,21-23H,4-13H2,1-3H3
InChIKeyMYICEIKZBSZZHK-UHFFFAOYSA-N
XLogP4.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione with MolForge

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Related Compounds

[2-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 20608189
[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate
CID 20608196
[1-(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)propyl] acetate
CID 20608199
[2-(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 20608201
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20771687
3-(6-Ethoxy-3-methyloxan-2-yl)-4-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]oxolane-2,5-dione
CID 20783106
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 23561909
Tert-butyl 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23561916
Bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 23599919
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 59969495
Propan-2-yl 3-acetyloxy-3-(9,10-ditert-butyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
CID 126758261
3-[4-(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione;methane
CID 157707041

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione (CID 20783105) is 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione is CCC1(CC(=O)C(C)C2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21.
What is the InChIKey of 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione?
The InChIKey is MYICEIKZBSZZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-4-26(12-16-11-19(26)18-9-5-8-17(16)18)13-20(27)15(3)21-22(25(29)31-24(21)28)23-14(2)7-6-10-30-23/h14-19,21-23H,4-13H2,1-3H3.
What are the key properties of 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione?
3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione has a molecular weight of 430.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 20783105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).