[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone

C20H22O7 — CID 14539344

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1cc(OC)ccc1C(=O)[C@H]1O[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22O7/c1-22-11-26-16-10-13(23-2)6-7-14(16)18(21)20-19(27-20)12-5-8-15(24-3)17(9-12)25-4/h5-10,19-20H,11H2,1-4H3/t19-,20-/m1/s1
InChIKeyQBBASCWNSCXJFI-WOJBJXKFSA-N
MW374.39 g/mol
LogP3.02
Rot. Bonds9

About [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone (PubChem CID 14539344) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
PubChem CID14539344
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1cc(OC)ccc1C(=O)[C@H]1O[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22O7/c1-22-11-26-16-10-13(23-2)6-7-14(16)18(21)20-19(27-20)12-5-8-15(24-3)17(9-12)25-4/h5-10,19-20H,11H2,1-4H3/t19-,20-/m1/s1
InChIKeyQBBASCWNSCXJFI-WOJBJXKFSA-N
XLogP3.02
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-2-(methoxymethoxy)phenyl]-[(2R,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 6917438
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036135
[2-(methoxymethoxy)phenyl]-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 11426116
(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
CID 124891664
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
(2-bromo-4,5-dimethoxyphenyl)-[3-(3-methoxyphenyl)oxiran-2-yl]methanone
CID 91973384
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone
CID 124891289
[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone
CID 95709950
(5-methoxy-2-phenylmethoxyphenyl)-[(2R,3R)-3-phenyloxiran-2-yl]methanone
CID 7036097
2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 139665930
[2-(methoxymethoxy)phenyl]-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 7003958
[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone
CID 135881392

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone (CID 14539344) is [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone is COCOc1cc(OC)ccc1C(=O)[C@H]1O[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone?
The InChIKey is QBBASCWNSCXJFI-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22O7/c1-22-11-26-16-10-13(23-2)6-7-14(16)18(21)20-19(27-20)12-5-8-15(24-3)17(9-12)25-4/h5-10,19-20H,11H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone has a molecular weight of 374.39 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone is sourced from PubChem (CID 14539344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).