(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C15H16O2 — CID 102575898

IUPAC(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCOc1ccc([C@H]2[C@H](C=O)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C15H16O2/c1-17-13-6-4-10(5-7-13)15-12-3-2-11(8-12)14(15)9-16/h2-7,9,11-12,14-15H,8H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKeyDWUMUIUDTJWVEG-AYRXBEOTSA-N
MW228.29 g/mol
LogP2.80
Rot. Bonds3

About (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 102575898) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID102575898
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCOc1ccc([C@H]2[C@H](C=O)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C15H16O2/c1-17-13-6-4-10(5-7-13)15-12-3-2-11(8-12)14(15)9-16/h2-7,9,11-12,14-15H,8H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKeyDWUMUIUDTJWVEG-AYRXBEOTSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 72796024
(1R,4R,5R)-5-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 102014475
(1S,2R,3S,4R)-3-(4-methoxyphenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 10752503
cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
CID 10934221
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198517
5-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 21481815
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 102575898) is (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is COc1ccc([C@H]2[C@H](C=O)[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is DWUMUIUDTJWVEG-AYRXBEOTSA-N. The full InChI is InChI=1S/C15H16O2/c1-17-13-6-4-10(5-7-13)15-12-3-2-11(8-12)14(15)9-16/h2-7,9,11-12,14-15H,8H2,1H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 228.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 102575898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).