4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C32H48O5 — CID 23550758

IUPAC4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCC(C)COC(C)OC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C32H48O5/c1-14(2)13-35-17(5)36-31(33)28-24-12-25(27-23-11-22(26(24)27)15(3)16(23)4)29(28)32(34)37-30-20-7-18-6-19(9-20)10-21(30)8-18/h14-30H,6-13H2,1-5H3
InChIKeyWFNLOKAPNDQTSA-UHFFFAOYSA-N
MW512.73 g/mol
LogP5.95
Rot. Bonds7

About 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 23550758) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID23550758
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCC(C)COC(C)OC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C32H48O5/c1-14(2)13-35-17(5)36-31(33)28-24-12-25(27-23-11-22(26(24)27)15(3)16(23)4)29(28)32(34)37-30-20-7-18-6-19(9-20)10-21(30)8-18/h14-30H,6-13H2,1-5H3
InChIKeyWFNLOKAPNDQTSA-UHFFFAOYSA-N
XLogP5.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 23550758) is 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CC(C)COC(C)OC(=O)C1C2CC(C1C(=O)OC1C3CC4CC(C3)CC1C4)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is WFNLOKAPNDQTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O5/c1-14(2)13-35-17(5)36-31(33)28-24-12-25(27-23-11-22(26(24)27)15(3)16(23)4)29(28)32(34)37-30-20-7-18-6-19(9-20)10-21(30)8-18/h14-30H,6-13H2,1-5H3.
What are the key properties of 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 512.73 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantyl) 5-O-[1-(2-methylpropoxy)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 23550758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).