3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C26H38O5 — CID 18684341

IUPAC3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCOCC1CC2CCC1C2)C1C2CCC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C26H38O5/c27-25(30-13-22-10-16-2-4-18(22)8-16)23-19-5-6-20(11-19)24(23)26(28)31-14-29-12-21-9-15-1-3-17(21)7-15/h15-24H,1-14H2
InChIKeyZLPGGVUBZBNXMQ-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.58
Rot. Bonds8

About 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684341) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18684341
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCOCC1CC2CCC1C2)C1C2CCC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C26H38O5/c27-25(30-13-22-10-16-2-4-18(22)8-16)23-19-5-6-20(11-19)24(23)26(28)31-14-29-12-21-9-15-1-3-17(21)7-15/h15-24H,1-14H2
InChIKeyZLPGGVUBZBNXMQ-UHFFFAOYSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684341) is 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OCOCC1CC2CCC1C2)C1C2CCC(C2)C1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZLPGGVUBZBNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c27-25(30-13-22-10-16-2-4-18(22)8-16)23-19-5-6-20(11-19)24(23)26(28)31-14-29-12-21-9-15-1-3-17(21)7-15/h15-24H,1-14H2.
What are the key properties of 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 430.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).