3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde

C15H18O3 — CID 14010156

IUPAC3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1O[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H18O3/c1-17-13-5-3-11(9-16)8-15(13)18-14-7-10-2-4-12(14)6-10/h3,5,8-10,12,14H,2,4,6-7H2,1H3/t10-,12-,14-/m0/s1
InChIKeyQQWFEXZXSDELSH-JKOKRWQUSA-N
MW246.31 g/mol
LogP3.08
Rot. Bonds4

About 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde

3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde (PubChem CID 14010156) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
PubChem CID14010156
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1O[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H18O3/c1-17-13-5-3-11(9-16)8-15(13)18-14-7-10-2-4-12(14)6-10/h3,5,8-10,12,14H,2,4,6-7H2,1H3/t10-,12-,14-/m0/s1
InChIKeyQQWFEXZXSDELSH-JKOKRWQUSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde
CID 18971757
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
CID 15818837
(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
CID 70207603
(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one
CID 70204653
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
CID 91420731
(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one
CID 70207987
4-(3-azabicyclo[3.2.1]octan-8-yloxy)-3-methoxybenzaldehyde
CID 25222112

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde (CID 14010156) is 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1O[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde?
The InChIKey is QQWFEXZXSDELSH-JKOKRWQUSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-13-5-3-11(9-16)8-15(13)18-14-7-10-2-4-12(14)6-10/h3,5,8-10,12,14H,2,4,6-7H2,1H3/t10-,12-,14-/m0/s1.
What are the key properties of 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde?
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde has a molecular weight of 246.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 14010156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).