2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate

C38H62O7 — CID 20702815

IUPAC2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(CC)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO
InChIInChI=1S/C38H62O7/c1-8-34(3,31(40)43-20-19-39)15-17-36(5,33(42)44-37(6)23-25-13-14-27(37)21-25)18-16-35(4,9-2)32(41)45-38(7)24-26-22-30(38)29-12-10-11-28(26)29/h25-30,39H,8-24H2,1-7H3
InChIKeyCPOSRRBTTSTLIH-UHFFFAOYSA-N
MW630.91 g/mol
LogP7.80
Rot. Bonds15

About 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate

2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate (PubChem CID 20702815) has the molecular formula C38H62O7 and a molecular weight of 630.91 g/mol. Its IUPAC name is 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate.

Molecular Properties

Compound Name2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate
PubChem CID20702815
Molecular FormulaC38H62O7
Molecular Weight630.91 g/mol
Exact Mass630.45
IUPAC Name2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(CC)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO
InChIInChI=1S/C38H62O7/c1-8-34(3,31(40)43-20-19-39)15-17-36(5,33(42)44-37(6)23-25-13-14-27(37)21-25)18-16-35(4,9-2)32(41)45-38(7)24-26-22-30(38)29-12-10-11-28(26)29/h25-30,39H,8-24H2,1-7H3
InChIKeyCPOSRRBTTSTLIH-UHFFFAOYSA-N
XLogP7.80
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 57.80
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) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate?
The IUPAC name of 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate (CID 20702815) is 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate.
What is the SMILES notation for 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate?
The canonical SMILES for 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate is CCC(C)(CCC(C)(CCC(C)(CC)C(=O)OC1(C)CC2CC1C1CCCC21)C(=O)OC1(C)CC2CCC1C2)C(=O)OCCO.
What is the InChIKey of 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate?
The InChIKey is CPOSRRBTTSTLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O7/c1-8-34(3,31(40)43-20-19-39)15-17-36(5,33(42)44-37(6)23-25-13-14-27(37)21-25)18-16-35(4,9-2)32(41)45-38(7)24-26-22-30(38)29-12-10-11-28(26)29/h25-30,39H,8-24H2,1-7H3.
What are the key properties of 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate?
2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate has a molecular weight of 630.91 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxyethyl) 5-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) 8-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3,6,9-trimethylundecane-2,5,8-tricarboxylate is sourced from PubChem (CID 20702815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).