(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one

C10H14O3 — CID 11030442

IUPAC(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C[C@@](OC)(CC1)C(=O)C2
InChIInChI=1S/C10H14O3/c1-12-9-3-5-10(13-2,6-4-9)8(11)7-9/h3,5H,4,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyMZTVXROOCQRFQN-VHSXEESVSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds2

About (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one

(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11030442) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID11030442
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@@]12C=C[C@@](OC)(CC1)C(=O)C2
InChIInChI=1S/C10H14O3/c1-12-9-3-5-10(13-2,6-4-9)8(11)7-9/h3,5H,4,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyMZTVXROOCQRFQN-VHSXEESVSA-N
XLogP1.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 377223
(1R,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 11286573
1-Methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614041
4-Methoxy-1-methylbicyclo[2.2.2]oct-5-en-2-one
CID 13572564
Bicyclo[2.2.2]oct-5-en-2-one, 1,4-dimethoxy-
CID 587767
(1S,4R)-1-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 11073607
(1R,4S)-1-methoxy-4-methylbicyclo[2.2.2]oct-5-en-2-one
CID 11252204
(1S,4S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 12614052
(1R,4R)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 12614053
4-Methoxybicyclo[2.2.2]oct-5-en-2-one
CID 13572563
(1S)-1-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 71351686
(1R,4S)-4-methoxybicyclo[2.2.2]oct-5-en-2-one
CID 130834338

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one (CID 11030442) is (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one is CO[C@@]12C=C[C@@](OC)(CC1)C(=O)C2.
What is the InChIKey of (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is MZTVXROOCQRFQN-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O3/c1-12-9-3-5-10(13-2,6-4-9)8(11)7-9/h3,5H,4,6-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,4-dimethoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11030442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).