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

C19H28O5 — CID 18684333

IUPAC2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CCC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C19H28O5/c1-22-10-24-19(21)17-14-5-4-13(8-14)16(17)18(20)23-9-15-7-11-2-3-12(15)6-11/h11-17H,2-10H2,1H3
InChIKeyCXAJJIZPKTXSGM-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.78
Rot. Bonds6

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

2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684333) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18684333
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CCC(C2)C1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C19H28O5/c1-22-10-24-19(21)17-14-5-4-13(8-14)16(17)18(20)23-9-15-7-11-2-3-12(15)6-11/h11-17H,2-10H2,1H3
InChIKeyCXAJJIZPKTXSGM-UHFFFAOYSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.78
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-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684333) is 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CCC(C2)C1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is CXAJJIZPKTXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-22-10-24-19(21)17-14-5-4-13(8-14)16(17)18(20)23-9-15-7-11-2-3-12(15)6-11/h11-17H,2-10H2,1H3.
What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).