3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde

C13H16O3 — CID 93037571

IUPAC3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde
SMILESO=Cc1cccc(OC[C@@H]2CCCCO2)c1
InChIInChI=1S/C13H16O3/c14-9-11-4-3-6-12(8-11)16-10-13-5-1-2-7-15-13/h3-4,6,8-9,13H,1-2,5,7,10H2/t13-/m0/s1
InChIKeyGMBMVNQXJIWSSN-ZDUSSCGKSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds4

About 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde

3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde (PubChem CID 93037571) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde
PubChem CID93037571
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde
SMILESO=Cc1cccc(OC[C@@H]2CCCCO2)c1
InChIInChI=1S/C13H16O3/c14-9-11-4-3-6-12(8-11)16-10-13-5-1-2-7-15-13/h3-4,6,8-9,13H,1-2,5,7,10H2/t13-/m0/s1
InChIKeyGMBMVNQXJIWSSN-ZDUSSCGKSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.45
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-(cycloheptylmethoxy)benzaldehyde
CID 86637613
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
2-cyclopentyl-N-cyclopropyl-N-[[3-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]acetamide
CID 26336282
2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
5-[(3-formylphenoxy)methyl]oxolane-2-carbohydrazide
CID 63570861
N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43278533
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde?
The IUPAC name of 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde (CID 93037571) is 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde is O=Cc1cccc(OC[C@@H]2CCCCO2)c1.
What is the InChIKey of 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde?
The InChIKey is GMBMVNQXJIWSSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O3/c14-9-11-4-3-6-12(8-11)16-10-13-5-1-2-7-15-13/h3-4,6,8-9,13H,1-2,5,7,10H2/t13-/m0/s1.
What are the key properties of 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde?
3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde is sourced from PubChem (CID 93037571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).