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

C31H48O5 — CID 20771728

IUPAC8-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
SMILESCCC1OC(CC)C2C3CC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C31H48O5/c1-5-22-24-20-16-21(25(24)23(6-2)34-22)27(26(20)28(32)35-30(7-3)13-9-10-14-30)29(33)36-31(8-4)17-18-11-12-19(31)15-18/h18-27H,5-17H2,1-4H3
InChIKeyZSAKBKVHTFVTTO-UHFFFAOYSA-N
MW500.72 g/mol
LogP6.47
Rot. Bonds8

About 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

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 (PubChem CID 20771728) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID20771728
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name8-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
SMILESCCC1OC(CC)C2C3CC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C31H48O5/c1-5-22-24-20-16-21(25(24)23(6-2)34-22)27(26(20)28(32)35-30(7-3)13-9-10-14-30)29(33)36-31(8-4)17-18-11-12-19(31)15-18/h18-27H,5-17H2,1-4H3
InChIKeyZSAKBKVHTFVTTO-UHFFFAOYSA-N
XLogP6.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,5-dioxooxolan-3-yl]-2-methylbutanoate
CID 18730251
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 20688296
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20688298
3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20693864
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethyl-3-[4-[[3-(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20754305
(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
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20771689
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
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate
CID 20771736
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2,5-diethyloxolan-3-yl)acetate
CID 21351486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1OC(CC)C2C3CC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CC4CCC3C4)C12.
What is the InChIKey of 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?
The InChIKey is ZSAKBKVHTFVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O5/c1-5-22-24-20-16-21(25(24)23(6-2)34-22)27(26(20)28(32)35-30(7-3)13-9-10-14-30)29(33)36-31(8-4)17-18-11-12-19(31)15-18/h18-27H,5-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 500.72 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20771728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).