2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate

C40H66O7 — CID 20671168

IUPAC2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate
SMILESCCC(C)(CCCC(C)(CCCC(C)(CC)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO
InChIInChI=1S/C40H66O7/c1-8-36(3,33(42)45-22-21-41)17-11-19-38(5,35(44)46-39(6)25-27-15-16-29(39)23-27)20-12-18-37(4,9-2)34(43)47-40(7)26-28-24-32(40)31-14-10-13-30(28)31/h27-32,41H,8-26H2,1-7H3
InChIKeyMABFTVAEIXSFKR-UHFFFAOYSA-N
MW658.96 g/mol
LogP8.58
Rot. Bonds17

About 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate

2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate (PubChem CID 20671168) has the molecular formula C40H66O7 and a molecular weight of 658.96 g/mol. Its IUPAC name is 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate.

Molecular Properties

Compound Name2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate
PubChem CID20671168
Molecular FormulaC40H66O7
Molecular Weight658.96 g/mol
Exact Mass658.48
IUPAC Name2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate
SMILESCCC(C)(CCCC(C)(CCCC(C)(CC)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO
InChIInChI=1S/C40H66O7/c1-8-36(3,33(42)45-22-21-41)17-11-19-38(5,35(44)46-39(6)25-27-15-16-29(39)23-27)20-12-18-37(4,9-2)34(43)47-40(7)26-28-24-32(40)31-14-10-13-30(28)31/h27-32,41H,8-26H2,1-7H3
InChIKeyMABFTVAEIXSFKR-UHFFFAOYSA-N
XLogP8.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.96
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate?
The IUPAC name of 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate (CID 20671168) is 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate.
What is the SMILES notation for 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate?
The canonical SMILES for 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate is CCC(C)(CCCC(C)(CCCC(C)(CC)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO.
What is the InChIKey of 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate?
The InChIKey is MABFTVAEIXSFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O7/c1-8-36(3,33(42)45-22-21-41)17-11-19-38(5,35(44)46-39(6)25-27-15-16-29(39)23-27)20-12-18-37(4,9-2)34(43)47-40(7)26-28-24-32(40)31-14-10-13-30(28)31/h27-32,41H,8-26H2,1-7H3.
What are the key properties of 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate?
2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate has a molecular weight of 658.96 g/mol, XLogP of 8.58, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxyethyl) 6-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 10-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,7,11-trimethyltridecane-2,6,10-tricarboxylate is sourced from PubChem (CID 20671168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).