3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C16H24O5 — CID 20771731

IUPAC3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1OC(CC)C2C3CC(C(C(=O)O)C3C(=O)OC)C12
InChIInChI=1S/C16H24O5/c1-4-9-11-7-6-8(12(11)10(5-2)21-9)14(16(19)20-3)13(7)15(17)18/h7-14H,4-6H2,1-3H3,(H,17,18)
InChIKeyMUVVKSICOZXQGU-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.95
Rot. Bonds4

About 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 20771731) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID20771731
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1OC(CC)C2C3CC(C(C(=O)O)C3C(=O)OC)C12
InChIInChI=1S/C16H24O5/c1-4-9-11-7-6-8(12(11)10(5-2)21-9)14(16(19)20-3)13(7)15(17)18/h7-14H,4-6H2,1-3H3,(H,17,18)
InChIKeyMUVVKSICOZXQGU-UHFFFAOYSA-N
XLogP1.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-Dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 14576424
3-Methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719535
3-[6-(1-Hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 20692402
(1-Propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 20771719
2-(3,5-Diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
CID 20771720
3,5-Diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 20771726
(1-Ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771727
Bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771729
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771730
3,5-Diethyl-9-(1-ethylcyclopentyl)oxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 20771732
3-(6-Hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
CID 20818194
3-[5-Hydroperoxy-2-[hydroperoxy-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-4,6,6-trimethyloctyl]-4-pentan-3-yloxolane-2,5-dione
CID 21133618

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 20771731) is 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is CCC1OC(CC)C2C3CC(C(C(=O)O)C3C(=O)OC)C12.
What is the InChIKey of 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is MUVVKSICOZXQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-9-11-7-6-8(12(11)10(5-2)21-9)14(16(19)20-3)13(7)15(17)18/h7-14H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-9-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 20771731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).