2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde

C19H22O6 — CID 158036349

IUPAC2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde
SMILESCOCOc1cccc(C=O)c1.[2H]C1([2H])OC1c1cccc(OCOC)c1
InChIInChI=1S/C10H12O3.C9H10O3/c1-11-7-13-9-4-2-3-8(5-9)10-6-12-10;1-11-7-12-9-4-2-3-8(5-9)6-10/h2-5,10H,6-7H2,1H3;2-6H,7H2,1H3/i6D2;
InChIKeyFHUGSKFHOHNNAL-GZEMNZGQSA-N
MW348.39 g/mol
LogP3.22
Rot. Bonds8

About 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde

2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde (PubChem CID 158036349) has the molecular formula C19H22O6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde.

Molecular Properties

Compound Name2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde
PubChem CID158036349
Molecular FormulaC19H22O6
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde
SMILESCOCOc1cccc(C=O)c1.[2H]C1([2H])OC1c1cccc(OCOC)c1
InChIInChI=1S/C10H12O3.C9H10O3/c1-11-7-13-9-4-2-3-8(5-9)10-6-12-10;1-11-7-12-9-4-2-3-8(5-9)6-10/h2-5,10H,6-7H2,1H3;2-6H,7H2,1H3/i6D2;
InChIKeyFHUGSKFHOHNNAL-GZEMNZGQSA-N
XLogP3.22
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde?
The IUPAC name of 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde (CID 158036349) is 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde.
What is the SMILES notation for 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde?
The canonical SMILES for 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde is COCOc1cccc(C=O)c1.[2H]C1([2H])OC1c1cccc(OCOC)c1.
What is the InChIKey of 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde?
The InChIKey is FHUGSKFHOHNNAL-GZEMNZGQSA-N. The full InChI is InChI=1S/C10H12O3.C9H10O3/c1-11-7-13-9-4-2-3-8(5-9)10-6-12-10;1-11-7-12-9-4-2-3-8(5-9)6-10/h2-5,10H,6-7H2,1H3;2-6H,7H2,1H3/i6D2;.
What are the key properties of 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde?
2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde has a molecular weight of 348.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-[3-(methoxymethoxy)phenyl]oxirane;3-(methoxymethoxy)benzaldehyde is sourced from PubChem (CID 158036349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).