3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C37H60O7 — CID 20676847

IUPAC3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CC2CC1C1(C)CCCC21)C(=O)OC1(C)CC2CC(C)C1C2)C(=O)OCCO
InChIInChI=1S/C37H60O7/c1-10-33(5,30(40)42-15-14-38)22-34(6,31(41)44-36(8)19-24-16-23(2)27(36)17-24)21-32(3,4)29(39)43-37(9)20-25-18-28(37)35(7)13-11-12-26(25)35/h23-28,38H,10-22H2,1-9H3
InChIKeyIMLMYYWSQRJYGR-UHFFFAOYSA-N
MW616.88 g/mol
LogP7.27
Rot. Bonds12

About 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20676847) has the molecular formula C37H60O7 and a molecular weight of 616.88 g/mol. Its IUPAC name is 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID20676847
Molecular FormulaC37H60O7
Molecular Weight616.88 g/mol
Exact Mass616.43
IUPAC Name3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CC2CC1C1(C)CCCC21)C(=O)OC1(C)CC2CC(C)C1C2)C(=O)OCCO
InChIInChI=1S/C37H60O7/c1-10-33(5,30(40)42-15-14-38)22-34(6,31(41)44-36(8)19-24-16-23(2)27(36)17-24)21-32(3,4)29(39)43-37(9)20-25-18-28(37)35(7)13-11-12-26(25)35/h23-28,38H,10-22H2,1-9H3
InChIKeyIMLMYYWSQRJYGR-UHFFFAOYSA-N
XLogP7.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20676847) is 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)CC2CC1C1(C)CCCC21)C(=O)OC1(C)CC2CC(C)C1C2)C(=O)OCCO.
What is the InChIKey of 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is IMLMYYWSQRJYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O7/c1-10-33(5,30(40)42-15-14-38)22-34(6,31(41)44-36(8)19-24-16-23(2)27(36)17-24)21-32(3,4)29(39)43-37(9)20-25-18-28(37)35(7)13-11-12-26(25)35/h23-28,38H,10-22H2,1-9H3.
What are the key properties of 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 616.88 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 1-O-(6,8-dimethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-O-(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).