1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C14H20O4 — CID 10491021

IUPAC1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOC(OC)C1[C@H]2C=C[C@@H]1[C@@H](C(C)=O)[C@@H]2C(C)=O
InChIInChI=1S/C14H20O4/c1-7(15)11-9-5-6-10(12(11)8(2)16)13(9)14(17-3)18-4/h5-6,9-14H,1-4H3/t9-,10+,11-,12-,13?/m1/s1
InChIKeyTUFOSJKZKADVTD-CEHFSTBQSA-N
MW252.31 g/mol
LogP1.45
Rot. Bonds5

About 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 10491021) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID10491021
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOC(OC)C1[C@H]2C=C[C@@H]1[C@@H](C(C)=O)[C@@H]2C(C)=O
InChIInChI=1S/C14H20O4/c1-7(15)11-9-5-6-10(12(11)8(2)16)13(9)14(17-3)18-4/h5-6,9-14H,1-4H3/t9-,10+,11-,12-,13?/m1/s1
InChIKeyTUFOSJKZKADVTD-CEHFSTBQSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

7-(Dimethoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 13977673
(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
CID 162401574
Methyl 4-(bicyclo[2.2.1]hept-5-en-2-yl)-4-oxobutanoate
CID 12518153
2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074
Bis(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 18684325
3-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 23316687
Methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59108160
Bis(1-methoxyethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67003771
1-Ethoxypropoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162633
2-Ethoxypropan-2-yloxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162973
[Ethoxy(propan-2-yloxy)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162975
1-Ethoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 69022262

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 10491021) is 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is COC(OC)C1[C@H]2C=C[C@@H]1[C@@H](C(C)=O)[C@@H]2C(C)=O.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is TUFOSJKZKADVTD-CEHFSTBQSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(15)11-9-5-6-10(12(11)8(2)16)13(9)14(17-3)18-4/h5-6,9-14H,1-4H3/t9-,10+,11-,12-,13?/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 252.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 10491021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).