(1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene

C15H26O3 — CID 94037416

IUPAC(1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene
SMILESCCOC(C[C@H]1C[C@@H]2C=C[C@@]1(OC)CC2)OCC
InChIInChI=1S/C15H26O3/c1-4-17-14(18-5-2)11-13-10-12-6-8-15(13,16-3)9-7-12/h6,8,12-14H,4-5,7,9-11H2,1-3H3/t12-,13-,15-/m1/s1
InChIKeyKPBRKGSARDMUIS-UMVBOHGHSA-N
MW254.37 g/mol
LogP3.15
Rot. Bonds7

About (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene

(1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene (PubChem CID 94037416) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name(1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene
PubChem CID94037416
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene
SMILESCCOC(C[C@H]1C[C@@H]2C=C[C@@]1(OC)CC2)OCC
InChIInChI=1S/C15H26O3/c1-4-17-14(18-5-2)11-13-10-12-6-8-15(13,16-3)9-7-12/h6,8,12-14H,4-5,7,9-11H2,1-3H3/t12-,13-,15-/m1/s1
InChIKeyKPBRKGSARDMUIS-UMVBOHGHSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene?
The IUPAC name of (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene (CID 94037416) is (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene?
The canonical SMILES for (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene is CCOC(C[C@H]1C[C@@H]2C=C[C@@]1(OC)CC2)OCC.
What is the InChIKey of (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene?
The InChIKey is KPBRKGSARDMUIS-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-17-14(18-5-2)11-13-10-12-6-8-15(13,16-3)9-7-12/h6,8,12-14H,4-5,7,9-11H2,1-3H3/t12-,13-,15-/m1/s1.
What are the key properties of (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene?
(1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene has a molecular weight of 254.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-6-(2,2-diethoxyethyl)-1-methoxybicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 94037416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).