bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

C29H46O5 — CID 20771729

IUPACbis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCC1OC(CC)C2C3CC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C29H46O5/c1-5-20-22-18-17-19(23(22)21(6-2)32-20)25(27(31)34-29(8-4)15-11-12-16-29)24(18)26(30)33-28(7-3)13-9-10-14-28/h18-25H,5-17H2,1-4H3
InChIKeyXEGDWYCSIZLQRN-UHFFFAOYSA-N
MW474.68 g/mol
LogP6.22
Rot. Bonds8

About bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (PubChem CID 20771729) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
PubChem CID20771729
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Namebis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCC1OC(CC)C2C3CC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C29H46O5/c1-5-20-22-18-17-19(23(22)21(6-2)32-20)25(27(31)34-29(8-4)15-11-12-16-29)24(18)26(30)33-28(7-3)13-9-10-14-28/h18-25H,5-17H2,1-4H3
InChIKeyXEGDWYCSIZLQRN-UHFFFAOYSA-N
XLogP6.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate with MolForge

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Related Compounds

(5-Oxooxolan-2-yl)methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20736098
(1-Ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 20771723
(1-Ethylcyclopentyl) 3,5-diethyl-8-methyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771725
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
8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771728
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-methoxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 20771731
3,5-Diethyl-9-(1-ethylcyclopentyl)oxycarbonyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 20771732
(1-Methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 20771735
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
3,5-Diethylspiro[4-oxatricyclo[5.2.1.02,6]decane-8,3'-oxolane]-2'-one
CID 21351521

Frequently Asked Questions

What is the IUPAC name of bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The IUPAC name of bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (CID 20771729) is bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.
What is the SMILES notation for bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The canonical SMILES for bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is CCC1OC(CC)C2C3CC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CCCC3)C12.
What is the InChIKey of bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The InChIKey is XEGDWYCSIZLQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O5/c1-5-20-22-18-17-19(23(22)21(6-2)32-20)25(27(31)34-29(8-4)15-11-12-16-29)24(18)26(30)33-28(7-3)13-9-10-14-28/h18-25H,5-17H2,1-4H3.
What are the key properties of bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate has a molecular weight of 474.68 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is sourced from PubChem (CID 20771729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).