bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate

C165H320O23 — CID 158069345

About bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate

bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate (PubChem CID 158069345) has the molecular formula C165H320O23 and a molecular weight of 2672.35 g/mol. Its IUPAC name is bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate
• PubChem CID: 158069345
• Molecular Formula: C165H320O23
• Molecular Weight: 2672.35 g/mol
• Exact Mass: 2670.39
• IUPAC Name: bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC1CC(CC)C(C(=O)OC2(C)CCCC2)C1.CCC1CC(CC)C2C(=O)OCC12.CCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)CC)C12.CCC1OC(CC)C2C(=O)OCC12.CCC1OC(CC)C2C(=O)OCC12.CCC1OC(CC)C2C(=O)OCC12
• InChI: InChI=1S/C20H34O2.2C19H32O2.C16H28O2.2C15H24O2.C11H18O2.3C10H16O3.20CH4/c1-6-12-9-13(7-2)18-15-10-14(17(12)18)11-16(15)19(21)22-20(4,5)8-3;2*1-6-11-8-12(7-2)17-14-9-13(16(11)17)10-15(14)18(20)21-19(3,4)5;1-4-12-10-13(5-2)14(11-12)15(17)18-16(3)8-6-7-9-16;2*1-3-8-5-9(4-2)14-11-6-10(13(8)14)7-12(11)15(16)17;1-3-7-5-8(4-2)10-9(7)6-13-11(10)12;3*1-3-7-6-5-12-10(11)9(6)8(4-2)13-7;;;;;;;;;;;;;;;;;;;;/h12-18H,6-11H2,1-5H3;2*11-17H,6-10H2,1-5H3;12-14H,4-11H2,1-3H3;2*8-14H,3-7H2,1-2H3,(H,16,17);7-10H,3-6H2,1-2H3;3*6-9H,3-5H2,1-2H3;20*1H4
• InChIKey: FLQBPQXXJKZSHJ-UHFFFAOYSA-N
• XLogP: 44.61
• TPSA: 312.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2672.35
LogP ≤ 5	44.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate?

The IUPAC name of bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate (CID 158069345) is bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate.

What is the SMILES notation for bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate?

The canonical SMILES for bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC1CC(CC)C(C(=O)OC2(C)CCCC2)C1.CCC1CC(CC)C2C(=O)OCC12.CCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)CC)C12.CCC1OC(CC)C2C(=O)OCC12.CCC1OC(CC)C2C(=O)OCC12.CCC1OC(CC)C2C(=O)OCC12.

What is the InChIKey of bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate?

The InChIKey is FLQBPQXXJKZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.2C19H32O2.C16H28O2.2C15H24O2.C11H18O2.3C10H16O3.20CH4/c1-6-12-9-13(7-2)18-15-10-14(17(12)18)11-16(15)19(21)22-20(4,5)8-3;2*1-6-11-8-12(7-2)17-14-9-13(16(11)17)10-15(14)18(20)21-19(3,4)5;1-4-12-10-13(5-2)14(11-12)15(17)18-16(3)8-6-7-9-16;2*1-3-8-5-9(4-2)14-11-6-10(13(8)14)7-12(11)15(16)17;1-3-7-5-8(4-2)10-9(7)6-13-11(10)12;3*1-3-7-6-5-12-10(11)9(6)8(4-2)13-7;;;;;;;;;;;;;;;;;;;;/h12-18H,6-11H2,1-5H3;2*11-17H,6-10H2,1-5H3;12-14H,4-11H2,1-3H3;2*8-14H,3-7H2,1-2H3,(H,16,17);7-10H,3-6H2,1-2H3;3*6-9H,3-5H2,1-2H3;20*1H4.

What are the key properties of bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate?

bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate has a molecular weight of 2672.35 g/mol, XLogP of 44.61, 29 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate is sourced from PubChem (CID 158069345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).