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

C23H34O5 — CID 23550625

IUPAC3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1C(C)C2CC1C(C(=O)OCCO)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34O5/c1-12-13(2)18-8-17(12)19(21(25)27-4-3-24)20(18)22(26)28-23-9-14-5-15(10-23)7-16(6-14)11-23/h12-20,24H,3-11H2,1-2H3
InChIKeyYUKDXHJSRWFMJP-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.19
Rot. Bonds5

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

3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23550625) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23550625
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1C(C)C2CC1C(C(=O)OCCO)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34O5/c1-12-13(2)18-8-17(12)19(21(25)27-4-3-24)20(18)22(26)28-23-9-14-5-15(10-23)7-16(6-14)11-23/h12-20,24H,3-11H2,1-2H3
InChIKeyYUKDXHJSRWFMJP-UHFFFAOYSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23550625) is 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CC1C(C)C2CC1C(C(=O)OCCO)C2C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is YUKDXHJSRWFMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-12-13(2)18-8-17(12)19(21(25)27-4-3-24)20(18)22(26)28-23-9-14-5-15(10-23)7-16(6-14)11-23/h12-20,24H,3-11H2,1-2H3.
What are the key properties of 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-adamantyl) 2-O-(2-hydroxyethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23550625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).