4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C32H44O6 — CID 23599938

IUPAC4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1C2CC(C1C(=O)OC1CC3CC1C1C4CCC(C4)C31)C1C3CCC(C3)C21
InChIInChI=1S/C32H44O6/c1-32(2,3)38-23(33)13-36-30(34)28-20-12-21(27-17-7-6-16(9-17)26(20)27)29(28)31(35)37-22-11-18-10-19(22)25-15-5-4-14(8-15)24(18)25/h14-22,24-29H,4-13H2,1-3H3
InChIKeyGVWRVEFGGVQAJU-UHFFFAOYSA-N
MW524.70 g/mol
LogP5.03
Rot. Bonds5

About 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 23599938) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID23599938
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)COC(=O)C1C2CC(C1C(=O)OC1CC3CC1C1C4CCC(C4)C31)C1C3CCC(C3)C21
InChIInChI=1S/C32H44O6/c1-32(2,3)38-23(33)13-36-30(34)28-20-12-21(27-17-7-6-16(9-17)26(20)27)29(28)31(35)37-22-11-18-10-19(22)25-15-5-4-14(8-15)24(18)25/h14-22,24-29H,4-13H2,1-3H3
InChIKeyGVWRVEFGGVQAJU-UHFFFAOYSA-N
XLogP5.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 23599938) is 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CC(C)(C)OC(=O)COC(=O)C1C2CC(C1C(=O)OC1CC3CC1C1C4CCC(C4)C31)C1C3CCC(C3)C21.
What is the InChIKey of 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is GVWRVEFGGVQAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O6/c1-32(2,3)38-23(33)13-36-30(34)28-20-12-21(27-17-7-6-16(9-17)26(20)27)29(28)31(35)37-22-11-18-10-19(22)25-15-5-4-14(8-15)24(18)25/h14-22,24-29H,4-13H2,1-3H3.
What are the key properties of 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 524.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 23599938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).