(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one

C15H16O3 — CID 11791406

IUPAC(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCOc1ccc([C@H]2C[C@H]3C=C[C@@H]2C3=O)cc1OC
InChIInChI=1S/C15H16O3/c1-17-13-6-4-9(8-14(13)18-2)12-7-10-3-5-11(12)15(10)16/h3-6,8,10-12H,7H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyUGUBGPUHZGBKBI-GRYCIOLGSA-N
MW244.29 g/mol
LogP2.56
Rot. Bonds3

About (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one

(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 11791406) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID11791406
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCOc1ccc([C@H]2C[C@H]3C=C[C@@H]2C3=O)cc1OC
InChIInChI=1S/C15H16O3/c1-17-13-6-4-9(8-14(13)18-2)12-7-10-3-5-11(12)15(10)16/h3-6,8,10-12H,7H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyUGUBGPUHZGBKBI-GRYCIOLGSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.56
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

4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
2-(3,4-dimethoxyphenyl)cyclopropane-1-carbaldehyde
CID 22347501
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
(1S,2R,4S,5R)-2,4-bis(3,4-dimethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 71491001
(1R,3R,4R,7S)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 146031619
(3R)-7-(3,4-dimethoxyphenyl)-5-iodospiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25060278
(1R)-1-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]ethanol
CID 28912472
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
(1R)-1-[(1S,2S)-2-(3,4-dimethoxyphenyl)cyclopropyl]ethanamine
CID 28912479
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
6,7-bis(3,4-dimethoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71370104

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one (CID 11791406) is (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one is COc1ccc([C@H]2C[C@H]3C=C[C@@H]2C3=O)cc1OC.
What is the InChIKey of (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is UGUBGPUHZGBKBI-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H16O3/c1-17-13-6-4-9(8-14(13)18-2)12-7-10-3-5-11(12)15(10)16/h3-6,8,10-12H,7H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one?
(1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 244.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-(3,4-dimethoxyphenyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 11791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).