8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

C30H46O6 — CID 21351567

IUPAC8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCC1OC(CC)C2C3OC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C30H46O6/c1-5-19-21-22(20(6-2)33-19)26-24(28(32)36-30(8-4)16-17-11-12-18(30)15-17)23(25(21)34-26)27(31)35-29(7-3)13-9-10-14-29/h17-26H,5-16H2,1-4H3
InChIKeySMJXIKBCQAJROD-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.60
Rot. Bonds8

About 8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (PubChem CID 21351567) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
PubChem CID21351567
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCC1OC(CC)C2C3OC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C30H46O6/c1-5-19-21-22(20(6-2)33-19)26-24(28(32)36-30(8-4)16-17-11-12-18(30)15-17)23(25(21)34-26)27(31)35-29(7-3)13-9-10-14-29/h17-26H,5-16H2,1-4H3
InChIKeySMJXIKBCQAJROD-UHFFFAOYSA-N
XLogP5.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate with MolForge

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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-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (CID 21351567) is 8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is CCC1OC(CC)C2C3OC(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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The InChIKey is SMJXIKBCQAJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-5-19-21-22(20(6-2)33-19)26-24(28(32)36-30(8-4)16-17-11-12-18(30)15-17)23(25(21)34-26)27(31)35-29(7-3)13-9-10-14-29/h17-26H,5-16H2,1-4H3.
What are the key properties of 8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate has a molecular weight of 502.69 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is sourced from PubChem (CID 21351567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).