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

C22H34O5 — CID 18684355

IUPAC2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)OCOCC1CC2CCC1C2
InChIInChI=1S/C22H34O5/c1-22(2,3)27-21(24)19-16-7-6-15(10-16)18(19)20(23)26-12-25-11-17-9-13-4-5-14(17)8-13/h13-19H,4-12H2,1-3H3
InChIKeyPIWZSIPWBYREKZ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.94
Rot. Bonds6

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

2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684355) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18684355
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)OCOCC1CC2CCC1C2
InChIInChI=1S/C22H34O5/c1-22(2,3)27-21(24)19-16-7-6-15(10-16)18(19)20(23)26-12-25-11-17-9-13-4-5-14(17)8-13/h13-19H,4-12H2,1-3H3
InChIKeyPIWZSIPWBYREKZ-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.94
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 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684355) is 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)OCOCC1CC2CCC1C2.
What is the InChIKey of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is PIWZSIPWBYREKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-22(2,3)27-21(24)19-16-7-6-15(10-16)18(19)20(23)26-12-25-11-17-9-13-4-5-14(17)8-13/h13-19H,4-12H2,1-3H3.
What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 378.51 g/mol, XLogP of 3.94, 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]heptanylmethoxymethyl) 3-O-tert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).