3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde

C12H14O3 — CID 150049092

IUPAC3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
SMILESO=Cc1cccc(CO[C@H]2CCOC2)c1
InChIInChI=1S/C12H14O3/c13-7-10-2-1-3-11(6-10)8-15-12-4-5-14-9-12/h1-3,6-7,12H,4-5,8-9H2/t12-/m0/s1
InChIKeyDKXNUDGEKAHQEF-LBPRGKRZSA-N
MW206.24 g/mol
LogP1.80
Rot. Bonds4

About 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde

3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde (PubChem CID 150049092) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde.

Molecular Properties

Compound Name3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
PubChem CID150049092
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
SMILESO=Cc1cccc(CO[C@H]2CCOC2)c1
InChIInChI=1S/C12H14O3/c13-7-10-2-1-3-11(6-10)8-15-12-4-5-14-9-12/h1-3,6-7,12H,4-5,8-9H2/t12-/m0/s1
InChIKeyDKXNUDGEKAHQEF-LBPRGKRZSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.80
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-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556694
3-(oxan-4-ylmethyl)benzaldehyde
CID 105456277
4-[3-(oxolan-3-yloxymethyl)phenyl]-1H-pyrazole
CID 166240164
2-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenoxy]oxane
CID 155385050
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
3-(oxetan-3-ylmethyl)benzaldehyde
CID 176709623
4-[3-(oxolan-3-yloxymethyl)phenyl]-1,3-thiazol-2-amine
CID 155037577
4-phenylmethoxyoxane
CID 66554133
3-[2-[3-(ethoxymethyl)phenyl]ethoxy]oxolane
CID 146544463
4-methoxy-5-[3-(oxolan-3-yloxymethyl)phenyl]thiophene-2-carboxylic acid
CID 138032297
1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
CID 167836268
[3-(oxan-4-yloxymethyl)phenyl]boronic acid
CID 53211417

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde?
The IUPAC name of 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde (CID 150049092) is 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde.
What is the SMILES notation for 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde?
The canonical SMILES for 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde is O=Cc1cccc(CO[C@H]2CCOC2)c1.
What is the InChIKey of 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde?
The InChIKey is DKXNUDGEKAHQEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-10-2-1-3-11(6-10)8-15-12-4-5-14-9-12/h1-3,6-7,12H,4-5,8-9H2/t12-/m0/s1.
What are the key properties of 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde?
3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde has a molecular weight of 206.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde is sourced from PubChem (CID 150049092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).