(1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene

C22H36O6 — CID 10644449

IUPAC(1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
SMILESCOCCOCC1=C[C@H]2C(COCCOC)=C(COCCOC)[C@@H]1C2=C(C)C
InChIInChI=1S/C22H36O6/c1-16(2)21-18-12-17(13-26-9-6-23-3)22(21)20(15-28-11-8-25-5)19(18)14-27-10-7-24-4/h12,18,22H,6-11,13-15H2,1-5H3/t18-,22+/m0/s1
InChIKeyOVWKUKMFIBITMT-PGRDOPGGSA-N
MW396.52 g/mol
LogP2.79
Rot. Bonds15

About (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene

(1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10644449) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
PubChem CID10644449
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
SMILESCOCCOCC1=C[C@H]2C(COCCOC)=C(COCCOC)[C@@H]1C2=C(C)C
InChIInChI=1S/C22H36O6/c1-16(2)21-18-12-17(13-26-9-6-23-3)22(21)20(15-28-11-8-25-5)19(18)14-27-10-7-24-4/h12,18,22H,6-11,13-15H2,1-5H3/t18-,22+/m0/s1
InChIKeyOVWKUKMFIBITMT-PGRDOPGGSA-N
XLogP2.79
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene (CID 10644449) is (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene is COCCOCC1=C[C@H]2C(COCCOC)=C(COCCOC)[C@@H]1C2=C(C)C.
What is the InChIKey of (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is OVWKUKMFIBITMT-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H36O6/c1-16(2)21-18-12-17(13-26-9-6-23-3)22(21)20(15-28-11-8-25-5)19(18)14-27-10-7-24-4/h12,18,22H,6-11,13-15H2,1-5H3/t18-,22+/m0/s1.
What are the key properties of (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
(1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 396.52 g/mol, XLogP of 2.79, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2,3,5-tris(2-methoxyethoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).