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

C27H42O5 — CID 23550623

IUPAC3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)COC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H42O5/c1-14(2)13-30-17(5)31-25(28)23-21-9-22(16(4)15(21)3)24(23)26(29)32-27-10-18-6-19(11-27)8-20(7-18)12-27/h14-24H,6-13H2,1-5H3
InChIKeyZYGOUKIPGUEJDP-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.21
Rot. Bonds7

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

3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23550623) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23550623
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)COC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H42O5/c1-14(2)13-30-17(5)31-25(28)23-21-9-22(16(4)15(21)3)24(23)26(29)32-27-10-18-6-19(11-27)8-20(7-18)12-27/h14-24H,6-13H2,1-5H3
InChIKeyZYGOUKIPGUEJDP-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
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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Related Compounds

(2-Methanidyl-2-adamantyl) 3-(hydroperoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20661419
2-O-(1-adamantyl) 3-O-(2-ethoxybutan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20693851
4-O-(1-ethoxyethyl) 5-O-[3-(hydroperoxymethyl)-1-adamantyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 22974428
Methyl 3-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyadamantane-1-carboxylate
CID 22974436
3-O-(1-adamantyl) 2-O-(ethoxymethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23531642
3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550624
3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550625
3-O-(1-adamantyl) 2-O-(2-ethoxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550659
3-(1-Adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 23550671
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
5-O-(1-adamantyl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 23550776
3-[5-(1-Ethoxyethoxycarbonyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl]oxyadamantane-1-carboxylic acid
CID 23550777

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23550623) is 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)COC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZYGOUKIPGUEJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-14(2)13-30-17(5)31-25(28)23-21-9-22(16(4)15(21)3)24(23)26(29)32-27-10-18-6-19(11-27)8-20(7-18)12-27/h14-24H,6-13H2,1-5H3.
What are the key properties of 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 446.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-adamantyl) 2-O-[1-(2-methylpropoxy)ethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23550623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).