3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal

C14H16O5 — CID 58883405

IUPAC3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal
SMILESCOc1ccc(C(=O)CC=O)cc1O[C@@H]1CCOC1
InChIInChI=1S/C14H16O5/c1-17-13-3-2-10(12(16)4-6-15)8-14(13)19-11-5-7-18-9-11/h2-3,6,8,11H,4-5,7,9H2,1H3/t11-/m1/s1
InChIKeyQLRIGZJVQAUBCT-LLVKDONJSA-N
MW264.28 g/mol
LogP1.63
Rot. Bonds6

About 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal

3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal (PubChem CID 58883405) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal.

Molecular Properties

Compound Name3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal
PubChem CID58883405
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal
SMILESCOc1ccc(C(=O)CC=O)cc1O[C@@H]1CCOC1
InChIInChI=1S/C14H16O5/c1-17-13-3-2-10(12(16)4-6-15)8-14(13)19-11-5-7-18-9-11/h2-3,6,8,11H,4-5,7,9H2,1H3/t11-/m1/s1
InChIKeyQLRIGZJVQAUBCT-LLVKDONJSA-N
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
N-(2,6-dichloro-4-methoxyphenyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204629
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
N-(4-amino-2,6-dichlorophenyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204726
3,5-dichloro-4-[[4-methoxy-3-(oxolan-3-yloxy)benzoyl]amino]benzamide
CID 23204628
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
CID 117415121
N-(3,5-dichloro-2,6-difluoro-4-pyridinyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204555
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497
3-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490575
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal?
The IUPAC name of 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal (CID 58883405) is 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal.
What is the SMILES notation for 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal?
The canonical SMILES for 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal is COc1ccc(C(=O)CC=O)cc1O[C@@H]1CCOC1.
What is the InChIKey of 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal?
The InChIKey is QLRIGZJVQAUBCT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-13-3-2-10(12(16)4-6-15)8-14(13)19-11-5-7-18-9-11/h2-3,6,8,11H,4-5,7,9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal?
3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal has a molecular weight of 264.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-oxopropanal is sourced from PubChem (CID 58883405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).