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

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

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18346406) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name	(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID	18346406
Molecular Formula	C34H48O6
Molecular Weight	552.75 g/mol
Exact Mass	552.35
IUPAC Name	(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILES	CCC1(OC(=O)C2CC3CC2C(C2C4CC(C(=O)OC5CCOC5=O)C(C4)C2C)C3C)CC2CC1C1CCCC21
InChI	InChI=1S/C34H48O6/c1-4-34(15-20-14-27(34)22-7-5-6-21(20)22)40-32(36)26-11-18-10-24(26)30(16(18)2)29-17(3)23-12-19(29)13-25(23)31(35)39-28-8-9-38-33(28)37/h16-30H,4-15H2,1-3H3
InChIKey	ALMFZSMACWDGHJ-UHFFFAOYSA-N
XLogP	5.81
TPSA	78.90 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18346406) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(C2C4CC(C(=O)OC5CCOC5=O)C(C4)C2C)C3C)CC2CC1C1CCCC21.

What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ALMFZSMACWDGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6/c1-4-34(15-20-14-27(34)22-7-5-6-21(20)22)40-32(36)26-11-18-10-24(26)30(16(18)2)29-17(3)23-12-19(29)13-25(23)31(35)39-28-8-9-38-33(28)37/h16-30H,4-15H2,1-3H3.

What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 5.81, 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) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18346406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).