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

C30H44O5 — CID 23550776

IUPAC5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(CC(C4)C1)C3)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C30H44O5/c1-5-33-16(4)34-28(31)26-22-10-23(25-21-9-20(24(22)25)14(2)15(21)3)27(26)29(32)35-30-11-17-6-18(12-30)8-19(7-17)13-30/h14-27H,5-13H2,1-4H3
InChIKeyBYHNPPRWJJABFO-UHFFFAOYSA-N
MW484.68 g/mol
LogP5.46
Rot. Bonds6

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

5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 23550776) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
PubChem CID23550776
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
SMILESCCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(CC(C4)C1)C3)C1C3CC(C(C)C3C)C21
InChIInChI=1S/C30H44O5/c1-5-33-16(4)34-28(31)26-22-10-23(25-21-9-20(24(22)25)14(2)15(21)3)27(26)29(32)35-30-11-17-6-18(12-30)8-19(7-17)13-30/h14-27H,5-13H2,1-4H3
InChIKeyBYHNPPRWJJABFO-UHFFFAOYSA-N
XLogP5.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.46
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 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The IUPAC name of 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 23550776) is 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The canonical SMILES for 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is CCOC(C)OC(=O)C1C2CC(C1C(=O)OC13CC4CC(CC(C4)C1)C3)C1C3CC(C(C)C3C)C21.
What is the InChIKey of 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
The InChIKey is BYHNPPRWJJABFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5/c1-5-33-16(4)34-28(31)26-22-10-23(25-21-9-20(24(22)25)14(2)15(21)3)27(26)29(32)35-30-11-17-6-18(12-30)8-19(7-17)13-30/h14-27H,5-13H2,1-4H3.
What are the key properties of 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?
5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 484.68 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 23550776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).