(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C36H52O6 — CID 18346407

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C2C4CC(C(=O)OC5C(=O)OCC5(C)C)C(C4)C2C)C3C)CC2CC1C1CCCC21
InChIInChI=1S/C36H52O6/c1-6-36(15-21-14-28(36)23-9-7-8-22(21)23)42-33(38)27-11-19-10-25(27)30(17(19)2)29-18(3)24-12-20(29)13-26(24)32(37)41-31-34(39)40-16-35(31,4)5/h17-31H,6-16H2,1-5H3
InChIKeyFUUOFGVVGVFELM-UHFFFAOYSA-N
MW580.81 g/mol
LogP6.45
Rot. Bonds6

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346407) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18346407
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C2C4CC(C(=O)OC5C(=O)OCC5(C)C)C(C4)C2C)C3C)CC2CC1C1CCCC21
InChIInChI=1S/C36H52O6/c1-6-36(15-21-14-28(36)23-9-7-8-22(21)23)42-33(38)27-11-19-10-25(27)30(17(19)2)29-18(3)24-12-20(29)13-26(24)32(37)41-31-34(39)40-16-35(31,4)5/h17-31H,6-16H2,1-5H3
InChIKeyFUUOFGVVGVFELM-UHFFFAOYSA-N
XLogP6.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 18346407) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(C2C4CC(C(=O)OC5C(=O)OCC5(C)C)C(C4)C2C)C3C)CC2CC1C1CCCC21.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FUUOFGVVGVFELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O6/c1-6-36(15-21-14-28(36)23-9-7-8-22(21)23)42-33(38)27-11-19-10-25(27)30(17(19)2)29-18(3)24-12-20(29)13-26(24)32(37)41-31-34(39)40-16-35(31,4)5/h17-31H,6-16H2,1-5H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 580.81 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).