2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C27H42O5 — CID 20693851

IUPAC2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(C)(CC)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H42O5/c1-6-26(5,30-7-2)31-24(28)22-20-11-21(16(4)15(20)3)23(22)25(29)32-27-12-17-8-18(13-27)10-19(9-17)14-27/h15-23H,6-14H2,1-5H3
InChIKeyQNQGCTWSLIJOOK-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.36
Rot. Bonds7

About 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20693851) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID20693851
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(C)(CC)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H42O5/c1-6-26(5,30-7-2)31-24(28)22-20-11-21(16(4)15(20)3)23(22)25(29)32-27-12-17-8-18(13-27)10-19(9-17)14-27/h15-23H,6-14H2,1-5H3
InChIKeyQNQGCTWSLIJOOK-UHFFFAOYSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20693851) is 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(C)(CC)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is QNQGCTWSLIJOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-6-26(5,30-7-2)31-24(28)22-20-11-21(16(4)15(20)3)23(22)25(29)32-27-12-17-8-18(13-27)10-19(9-17)14-27/h15-23H,6-14H2,1-5H3.
What are the key properties of 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 446.63 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20693851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).