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

C13H20O3 — CID 13040124

IUPAC1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOC(C[C@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1C2)OC
InChIInChI=1S/C13H20O3/c1-8(14)13-10-5-4-9(6-10)11(13)7-12(15-2)16-3/h4-5,9-13H,6-7H2,1-3H3/t9-,10+,11+,13+/m0/s1
InChIKeyMBNMWJAVGUGJJU-SBFPOUOMSA-N
MW224.30 g/mol
LogP2.02
Rot. Bonds5

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

1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 13040124) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID13040124
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOC(C[C@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1C2)OC
InChIInChI=1S/C13H20O3/c1-8(14)13-10-5-4-9(6-10)11(13)7-12(15-2)16-3/h4-5,9-13H,6-7H2,1-3H3/t9-,10+,11+,13+/m0/s1
InChIKeyMBNMWJAVGUGJJU-SBFPOUOMSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.02
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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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo[2.2.1]hept-5-ene-2-acetic acid, ethyl ester, endo-
CID 548790
7-(Dimethoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 13977673
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138977192
(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
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 13040124) is 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is COC(C[C@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1C2)OC.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is MBNMWJAVGUGJJU-SBFPOUOMSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(14)13-10-5-4-9(6-10)11(13)7-12(15-2)16-3/h4-5,9-13H,6-7H2,1-3H3/t9-,10+,11+,13+/m0/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 224.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 13040124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).